LOTUS: Natural Products Online

Q27103394

Name	Optimax
Wikidata	Q27103394
Mol. formula	C11H12N2O2
CAS registry number	-
Mol. weight	204.2256

Representations

Temporary LOTUS id	LTS0014343
Name	Optimax
Canonical SMILES	NC(Cc1c[nH]c2ccccc12)C(=O)O
2D SMILES	NC(Cc1c[nH]c2ccccc12)C(=O)O
IUPAC name	2-amino-3-(1H-indol-3-yl)propanoic acid
InChI	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
InChIKey	QIVBCDIJIAJPQS-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2[nH]ccc2c1

Organism taxonomy

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Smallanthus	Smallanthus sonchifolius

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Smallanthus	Smallanthus sonchifolius

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Smallanthus	Smallanthus sonchifolius

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Araliaceae	Panax	Panax notoginseng

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Araliaceae	Panax	Panax notoginseng

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Araliaceae	Panax	Panax notoginseng ex

Ref:

Kingdom	Phylum	Family	Genus	Species
Animalia	Echinodermata	Asteriidae	Leptasterias	Leptasterias polaris
Animalia	Echinodermata	Ctenodiscidae	Ctenodiscus	Ctenodiscus crispatus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Echinodermata	Ctenodiscidae	Ctenodiscus	Ctenodiscus crispatus
Eukaryota	Metazoa	Echinodermata	Asteriidae	Leptasterias	Leptasterias polaris

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Echinodermata	Ctenodiscidae	Ctenodiscus	Ctenodiscus crispatus
Eukaryota	Metazoa	Echinodermata	Asteriidae	Leptasterias	Leptasterias polaris

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Echinodermata	Asteriidae	Leptasterias	Leptasterias polaris
Animalia	Echinodermata	Ctenodiscidae	Ctenodiscus	Ctenodiscus crispatus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Geraniaceae	Geranium	Geranium pratense

Kingdom	Family	Genus	Species
Plantae	Geraniaceae	Geranium	Geranium pratense

Family	Genus	Species
Geraniaceae	Geranium	Geranium pratense

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Geraniaceae	Geranium	Geranium pratense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Geraniaceae	Geranium	Geranium pratense

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Geraniaceae	Geranium	Geranium pratense

Ref:

Kingdom	Family	Genus	Species
Fungi	Saccharomycetaceae	Saccharomyces	Saccharomyces cerevisiae

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Ascomycota	Saccharomycetaceae	Saccharomyces cerevisiae

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Ascomycota	Saccharomycetaceae	Saccharomyces	Saccharomyces cerevisiae

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asparagaceae	Hyacinthoides	Hyacinthoides non-scripta

Kingdom	Family	Genus	Species
Plantae	Asparagaceae	Hyacinthoides	Hyacinthoides non-scripta

Family	Genus	Species
Asparagaceae	Hyacinthoides	Hyacinthoides non-scripta

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Hyacinthaceae	Hyacinthoides	Hyacinthoides non-scripta

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hyacinthaceae	Hyacinthoides	Hyacinthoides non-scripta

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asparagaceae	Hyacinthoides	Hyacinthoides non-scripta ex

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Chromista	Oomycota	Albuginaceae	Albugo	Albugo candida

Kingdom	Phylum	Family	Species	Link to taxonomy
Chromista	Oomycota	Albuginaceae	Albugo candida

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper kadsura

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Piperaceae	Piper	Piper kadsura

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Piperaceae	Piper	Piper kadsura

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Bignoniaceae	Tecoma	Tecoma stans

Kingdom	Family	Genus	Species
Plantae	Bignoniaceae	Tecoma	Tecoma stans

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Tecoma	Tecoma stans

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Bignoniaceae	Tecoma	Tecoma stans

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Bignoniaceae	Tecoma	Tecoma stans

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Lupinus	Lupinus albus
Plantae	Tracheophyta	Fabaceae	Vicia	Vicia sativa

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Lupinus	Lupinus albus
Plantae	Fabaceae	Vicia	Vicia sativa

Family	Genus	Species
Fabaceae	Vicia	Vicia sativa

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Vicia	Vicia sativa
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Lupinus	Lupinus albus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lupinus	Lupinus albus
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Vicia	Vicia sativa

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Fabaceae	Vicia	Vicia sativa
Plantae	Tracheophyta	Fabaceae	Vicia	Vicia sativa
Plantae	Tracheophyta	Fabaceae	Lupinus	Lupinus albus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Basidiomycota	Strophariaceae	Hypholoma	Hypholoma fasciculare

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Fungi	Basidiomycota	Strophariaceae	Hypholoma	Hypholoma fasciculare

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Basidiomycota	Strophariaceae	Psilocybe	Hypholoma fasciculare

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Basidiomycota	Strophariaceae	Hypholoma fasciculare

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Basidiomycota	Hymenogastraceae	Hypholoma	Hypholoma fasciculare

Ref:

Kingdom	Phylum	Family	Genus	Species
Bacteria	Proteobacteria	Enterobacteriaceae	Escherichia	Escherichia coli

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Ascomycota	Schizosaccharomycetaceae	Schizosaccharomyces pombe

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Onobrychis	Onobrychis viciifolia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Arabidopsis	Arabidopsis thaliana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Mimosa	Mimosa pudica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Araliaceae	Panax	Panax ginseng

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Juncaceae	Juncus	Juncus effusus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Daphniidae	Daphnia	Daphnia magna

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Fragaria	Fragaria chiloensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Arabidopsis	Arabidopsis thaliana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Acarnidae	Zyzzya	Zyzzya fuliginosa

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Youngia	Youngia japonica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Atractylodes	Atractylodes lancea

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Daphniidae	Daphnia	Daphnia pulex

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Arabidopsis	Arabidopsis thaliana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Marchantiaceae	Marchantia	Marchantia polymorpha

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Artemisia	Artemisia armeniaca

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Antirrhinum	Antirrhinum majus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Nematoda	Ascarididae	Ascaris	Ascaris lumbricoides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moringaceae	Moringa	Moringa oleifera

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Basidiomycota	Marasmiaceae	Pleurocybella	Pleurocybella porrigens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fagaceae	Castanea	Castanea sativa

Ref:

Domain	Phylum	Genus	Species	Link to taxonomy	Link to Wikidata
Bacteria	Cyanobacteria	Synechococcus	Synechococcus elongatus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Amaryllidaceae	Allium	Allium chinense

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Nematoda	Rhabditidae	Caenorhabditis	Caenorhabditis elegans

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Bombycidae	Bombyx	Bombyx mori

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Thorectidae	Luffariella	Luffariella geometrica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Equisetaceae	Equisetum	Equisetum ramosissimum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Equisetaceae	Equisetum	Equisetum ramosissimum
Plantae	Tracheophyta	Equisetaceae	Equisetum	Equisetum ramosissimum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Echinodermata	Asteriidae	Lethasterias	Lethasterias nanimensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Peucedanum	Peucedanum japonicum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Vaccinium	Vaccinium dunalianum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Echinodermata	Ctenodiscidae	Ctenodiscus	Ctenodiscus crispatus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polygonaceae	Reynoutria	Reynoutria japonica

Ref:

Chemical ontology

Pathway	Superclass	Class
Amino acids and Peptides	Small peptides	Aminoacids

Molecular Properties

Total atom number	27
Heavy atom number	15
Bond count	16
Number of carbons	11
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1.4
Alogp	1.25
Alogp2	1.56
Apol	31.1655
Bpol	14.0765
EccentricConnectivityIndexDescriptor	195
FmfDescriptor	0.6
Fsp3	0.1818
FragmentComplexityDescriptor	574.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	369
Xlogp	-1.271
ZagrebIndex	76
TopoPSA	79.11

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives