Summary

IMPPAT Phytochemical identifier: IMPHY014608

Phytochemical name: N-Methoxyanhydrovobasinediol

Synonymous chemical names:
n-methoxyanhydrovobasinediol (n-methoxytaberpsychine)

External chemical identifiers:
CID:102004539, MolPort-039-338-216

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Chemical structure information

SMILES:
C/C=C/1CN(C)[C@@H]2C3[C@@H]1C[C@H](OC3)c1c(C2)c2c(n1OC)cccc2

InChI:
InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20?/m1/s1

InChIKey:
WZEYGSAJRPIRJA-BATDSJRDSA-N

DeepSMILES:
C/C=CCNC)[C@@H]C[C@@H]6C[C@H]OC6))ccC8)ccn5OC)))cccc6

Functional groups:
C/C=C(C)C, CN(C)C, COC, cn(c)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2Cc3c([nH]c4ccccc34)C3CC1C2CO3

Scaffold Graph/Node level:
CC1CNC2CC3C4CCCCC4NC3C3CC1C2CO3

Scaffold Graph level:
CC1CCC2CC3C4CCCCC4CC3C3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vobasan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.622

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Chemical structure download