LOTUS: Natural Products Online

Q27106500

[object Object]

Name	Erysonine
Wikidata	Q27106500
Mol. formula	C17H19NO3
CAS registry number	-
Mol. weight	285.3383

Representations

Temporary LOTUS id	LTS0104385
Name	Erysonine
Canonical SMILES	COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](O)C[C@]321
2D SMILES	COc1cc2c(cc1O)CCN1CC=C3C=CC(O)CC321
IUPAC name	(9bS,11R)-8-methoxy-2H,4H,5H,10H,11H-indolo[7a,1-a]isoquinoline-7,11-diol
InChI	InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1
InChIKey	OOQFZQDSQKMUFW-GUYCJALGSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2c(c1)CCN3CC=C4C=CCCC423

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Erythrina	Erythrina costaricensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Erythrina	Erythrina variegata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Erythrina	Erythrina berteroana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Erythrina	Erythrina variegata

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Lysine alkaloids	Indolizidine alkaloids

Molecular Properties

Total atom number	40
Heavy atom number	21
Bond count	24
Number of carbons	17
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1
Alogp	1.6
Alogp2	2.56
Apol	46.0951
Bpol	24.6669
EccentricConnectivityIndexDescriptor	299
FmfDescriptor	0.8095
Fsp3	0.4118
FragmentComplexityDescriptor	1429.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	781
Xlogp	0.873
ZagrebIndex	122
TopoPSA	52.93