LOTUS: Natural Products Online

Q127060

Name	Acid, folic
Wikidata	Q127060
Mol. formula	C19H19N7O6
CAS registry number	-
Mol. weight	441.3982

Representations

Temporary LOTUS id	LTS0212965
Name	Acid, folic
Canonical SMILES	N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
2D SMILES	N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
IUPAC name	(2S)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
InChI	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey	OVBPIULPVIDEAO-LBPRGKRZSA-N
Deep SMILES	could not be computed
Murcko Framework	n1cnc2ncc(nc2c1)CNc3ccccc3

Organism taxonomy

Domain	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Trypanosoma	Trypanosoma brucei

Superkingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Euglenozoa	Trypanosomatidae	Trypanosoma	Trypanosoma brucei

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Chordata	Muridae	Mus	Mus musculus

Family	Genus	Species	Link to taxonomy
Muridae	Mus	Mus musculus

Kingdom	Phylum	Family	Genus	Species
Animalia	Chordata	Muridae	Mus	Mus musculus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Chordata	Muridae	Mus	Mus musculus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Muridae	Mus	Mus musculus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Chordata	Muridae	Mus	Mus musculus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Arthropoda	Artemiidae	Artemia	Artemia salina

Kingdom	Phylum	Family	Genus	Species
Animalia	Arthropoda	Artemiidae	Artemia	Artemia salina

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Arthropoda	Artemiidae	Artemia	Artemia salina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Artemiidae	Artemia	Artemia salina

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Arthropoda	Artemiidae	Artemia	Artemia salina

Ref:

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Asteraceae	Lactuca	Lactuca sativa
Plantae	Tracheophyta	Alliaceae	Allium	Allium cepa
Plantae	Tracheophyta	Brassicaceae	Brassica	Brassica oleracea
Plantae	Tracheophyta	Amaranthaceae	Beta	Beta vulgaris
Plantae	Tracheophyta	Solanaceae	Solanum	Solanum tuberosum
Plantae	Tracheophyta	Ericaceae	Vaccinium	Vaccinium myrtillus
Plantae	Tracheophyta	Solanaceae	Capsicum	Capsicum annuum
Plantae	Tracheophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Plantae	Tracheophyta	Brassicaceae	Brassica	Brassica napus
Plantae	Tracheophyta	Apiaceae	Daucus	Daucus carota
Plantae	Tracheophyta	Rosaceae	Malus	Malus pumila
Plantae	Tracheophyta	Grossulariaceae	Ribes	Ribes nigrum
Plantae	Tracheophyta	Fabaceae	Pisum	Pisum sativum
Plantae	Tracheophyta	Rosaceae	Malus

Kingdom	Family	Genus	Species
Plantae	Brassicaceae	Brassica	Brassica napus
Plantae	Grossulariaceae	Ribes	Ribes nigrum
Plantae	Fabaceae	Pisum	Pisum sativum
Plantae	Rosaceae	Fragaria	Fragaria ananassa
Plantae	Rosaceae	Malus	Malus pumila
Plantae	Cucurbitaceae	Cucumis	Cucumis sativus
Plantae	Fabaceae	Pisum	Pisum sativum
Plantae	Solanaceae	Solanum	Solanum tuberosum
Plantae	Rutaceae	Citrus	Citrus sinensis
Plantae	Solanaceae	Capsicum	Capsicum annuum
Plantae	Amaryllidaceae	Allium	Allium cepa
Plantae	Ericaceae	Vaccinium	Vaccinium myrtillus
Plantae	Amaranthaceae	Beta	Beta vulgaris
Plantae	Rutaceae	Citrus	Citrus limonia
Plantae	Amaranthaceae	Beta	Beta vulgaris
Plantae	Apiaceae	Daucus	Daucus carota
Plantae	Musaceae	Musa	Musa paradisiaca
Plantae	Asteraceae	Lactuca	Lactuca sativa
Plantae	Brassicaceae	Brassica	Brassica oleracea

Family	Genus	Species
Brassicaceae	Brassica	Brassica oleracea
Rosaceae	Malus	Malus pumila
Fabaceae	Pisum	Pisum sativum
Rosaceae	Fragaria	Fragaria ananassa
Grossulariaceae	Ribes	Ribes nigrum
Asteraceae	Lactuca	Lactuca sativa
Cucurbitaceae	Cucumis	Cucumis sativus
Apiaceae	Daucus	Daucus carota
Brassicaceae	Brassica	Brassica napus
Ericaceae	Vaccinium	Vaccinium myrtillus
Cucurbitaceae	Cucumis	Cucumis sativus
Fabaceae	Pisum	Pisum sativum
Solanaceae	Solanum	Solanum tuberosum

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Malus	Malus pumila
Eukaryota	Archaeplastida	Streptophyta	Grossulariaceae	Ribes	Ribes nigrum
Eukaryota	Archaeplastida	Streptophyta	Amaryllidaceae	Allium	Allium cepa
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Brassica	Brassica oleracea
Eukaryota	Archaeplastida	Streptophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Malus	Malus domestica
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Vaccinium	Vaccinium myrtillus
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pisum	Pisum sativum
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pisum	Pisum sativum
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Brassica	Brassica napus
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Lactuca	Lactuca sativa
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus sinensis
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Brassica	Brassica rapa
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Fragaria	Fragaria ananassa
Eukaryota	Archaeplastida	Streptophyta	Chenopodiaceae	Beta	Beta vulgaris
Eukaryota	Archaeplastida	Streptophyta	Solanaceae	Solanum	Solanum tuberosum
Eukaryota	Archaeplastida	Streptophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Daucus	Daucus carota
Eukaryota	Archaeplastida	Streptophyta	Chenopodiaceae	Beta	Beta vulgaris
Eukaryota	Archaeplastida	Streptophyta	Musaceae	Musa	Musa paradisiaca

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Eukaryota	Viridiplantae	Streptophyta	Rutaceae	Citrus	Citrus sinensis
Eukaryota	Viridiplantae	Streptophyta	Chenopodiaceae	Beta	Beta vulgaris
Eukaryota	Viridiplantae	Streptophyta	Chenopodiaceae	Beta	Beta vulgaris
Eukaryota	Viridiplantae	Streptophyta	Brassicaceae	Brassica	Brassica oleracea
Eukaryota	Viridiplantae	Streptophyta	Brassicaceae	Brassica	Brassica napus
Eukaryota	Viridiplantae	Streptophyta	Amaryllidaceae	Allium	Allium cepa
Eukaryota	Viridiplantae	Streptophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Pisum	Pisum sativum
Eukaryota	Viridiplantae	Streptophyta	Rosaceae	Malus	Malus pumila
Eukaryota	Viridiplantae	Streptophyta	Rosaceae	Malus	Malus domestica
Eukaryota	Viridiplantae	Streptophyta	Solanaceae	Solanum	Solanum tuberosum
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Lactuca	Lactuca sativa
Eukaryota	Viridiplantae	Streptophyta	Ericaceae	Vaccinium	Vaccinium myrtillus
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Daucus	Daucus carota
Eukaryota	Viridiplantae	Streptophyta	Grossulariaceae	Ribes	Ribes nigrum
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Pisum	Pisum sativum
Eukaryota	Viridiplantae	Streptophyta	Brassicaceae	Brassica	Brassica rapa
Eukaryota	Viridiplantae	Streptophyta	Rosaceae	Fragaria	Fragaria ananassa
Eukaryota	Viridiplantae	Streptophyta	Musaceae	Musa	Musa paradisiaca

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Brassicaceae	Brassica	Brassica oleracea
Plantae	Tracheophyta	Amaryllidaceae	Allium	Allium cepa
Plantae	Tracheophyta	Amaranthaceae	Beta	Beta vulgaris
Plantae	Tracheophyta	Asteraceae	Lactuca	Lactuca sativa
Plantae	Tracheophyta	Apiaceae	Daucus	Daucus carota
Plantae	Tracheophyta	Fabaceae	Pisum	Pisum sativum
Plantae	Tracheophyta	Rosaceae	Malus	Malus pumila
Plantae	Tracheophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Plantae	Tracheophyta	Rutaceae	Citrus	Citrus taitensis
Plantae	Tracheophyta	Solanaceae	Solanum	Solanum lycopersicum
Plantae	Tracheophyta	Musaceae	Musa	Musa paradisiaca
Plantae	Tracheophyta	Rosaceae	Fragaria	Fragaria ananassa
Plantae	Tracheophyta	Grossulariaceae	Ribes	Ribes nigrum
Plantae	Tracheophyta	Fabaceae	Pisum	Pisum sativum
Plantae	Tracheophyta	Cucurbitaceae	Cucumis	Cucumis sativus
Plantae	Tracheophyta	Solanaceae	Solanum	Solanum tuberosum
Plantae	Tracheophyta	Brassicaceae	Brassica	Brassica napus
Plantae	Tracheophyta	Rosaceae	Malus	Malus domestica
Plantae	Tracheophyta	Amaranthaceae	Beta	Beta vulgaris
Plantae	Tracheophyta	Brassicaceae	Brassica	Brassica rapa
Plantae	Tracheophyta	Solanaceae	Capsicum	Capsicum annuum
Plantae	Tracheophyta	Ericaceae	Vaccinium	Vaccinium myrtillus

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apiaceae	Angelica	Angelica sinensis

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apiaceae	Angelica	Angelica sinensis

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apiaceae	Angelica	Angelica sinensis

Ref:

Family	Genus	Species	Link to taxonomy
Hominidae	Homo	Homo sapiens

Kingdom	Phylum	Family	Genus	Species
Animalia	Chordata	Hominidae	Homo	Homo sapiens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Hominidae	Homo	Homo sapiens

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Chordata	Hominidae	Homo	Homo sapiens

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Chordata	Hominidae	Homo	Homo sapiens

Ref:

Chemical ontology

Pathway	Superclass	Class
Alkaloids\|Alkaloids	\|Pseudoalkaloids (transamidation)	\|pteridine alkaloids

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Organic acids and derivatives	Carboxylic acids and derivatives	Glutamic acid and derivatives

Molecular Properties

Total atom number	51
Heavy atom number	32
Bond count	34
Number of carbons	19
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.33
Alogp	1.13
Alogp2	1.29
Apol	58.6211
Bpol	29.5849
EccentricConnectivityIndexDescriptor	986
FmfDescriptor	0.5625
Fsp3	0.2105
FragmentComplexityDescriptor	1817.13
PetitjeanNumber	0.4737
LipinskiRuleOf5Failures	2
WienerPathNumber	3626
Xlogp	-1.638
ZagrebIndex	162
TopoPSA	214.27