Molecule

Vellosimine

AlkaPlorer ID: AK060910

Synonym: '(+)-Vellosimine'

IUPAC Name: (1S,12S,13S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

Structure

SMILES: C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2CC1=C3NC2=CC=CC=C12

InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

InChIKey: MHASSCPGKAMILD-MIOJWWSHSA-N

Reference

Structure and Stereochemistry of Divaricine, a New Bisindole Alkaloid from Strychnos divaricans Ducke.

PubChem CID: 11335328

LOTUS: LTS0118226

NPASS: NPC86148

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alstonia yunnanensis	Alstonia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rauvolfia verticillata	Rauvolfia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 292.382

TPSA？: 36.1

MolLogP？: 3.2306000000000017

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001529	C/C=C1/CN2[C@H]3C[C@@H]1C(C=O)(C(=O)OC)[C@@H]2Cc1c3[nH]c2ccccc12>>C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12	R05825
AKRT001533	C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12>>C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12	R05826
AKRT001535	C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12.CC(=O)[CoA]>>C/C=C1/CN2[C@H]3C[C@@H]1C1[C@@H]2C[C@@]2(C3=Nc3ccccc32)[C@@H]1OC(C)=O	R05876
AKRT001536	C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12>>C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12	R05826