Summary

IMPPAT Phytochemical identifier: IMPHY000081

Phytochemical name: (+)-Vellosimine

Synonymous chemical names:
vellosimine

External chemical identifiers:
CID:11266327, ChEBI:18057, ZINC:ZINC000005037485, FDASRS:04956U0JGH

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Chemical structure information

SMILES:
C/C=C1/CN2[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O

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-VICVVEARSA-N

DeepSMILES:
C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))C=O

Functional groups:
C/C=C(/C)C, CC=O, CN(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.731

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Chemical structure download