LOTUS: Natural Products Online

Q105216450

[object Object]

Name	Β-erythroidine
Wikidata	Q105216450
Mol. formula	C16H19NO3
CAS registry number	-
Mol. weight	273.3276

Representations

Temporary LOTUS id	LTS0261811
Name	Β-erythroidine
Canonical SMILES	COC1C=CC2=CCN3CCC4=C(CC(=O)OC4)C23C1
2D SMILES	COC1C=CC2=CCN3CCC4=C(CC(=O)OC4)C23C1
IUPAC name	16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),12,14-trien-4-one
InChI	InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3
InChIKey	PXWINCSLFXUWBZ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CC2=C(CC1)C34C(C=CCC3)=CCN4CC2

Organism taxonomy

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 berteroana

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

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tryptophan alkaloids	Simple indole alkaloids

Molecular Properties

Total atom number	39
Heavy atom number	20
Bond count	23
Number of carbons	16
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1.01
Alogp	0.8
Alogp2	0.65
Apol	44.3351
Bpol	27.5409
EccentricConnectivityIndexDescriptor	276
FmfDescriptor	0.85
Fsp3	0.5625
FragmentComplexityDescriptor	1384.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	680
Xlogp	-0.171
ZagrebIndex	116
TopoPSA	38.77