Summary

IMPPAT Phytochemical identifier: IMPHY014258

Phytochemical name: 12-Methoxyvoaphylline

Synonymous chemical names:
12-methoxyvoaphylline

External chemical identifiers:
CID:13342867

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Chemical structure information

SMILES:
COC1Cc2[nH]c3c(c2CCN2C[C@]1(CC)[C@@H]1O[C@@H]1C2)cccc3

InChI:
InChI=1S/C20H26N2O2/c1-3-20-12-22(11-17-19(20)24-17)9-8-14-13-6-4-5-7-15(13)21-16(14)10-18(20)23-2/h4-7,17-19,21H,3,8-12H2,1-2H3/t17-,18?,19-,20+/m1/s1

InChIKey:
SJTDSAMPXFCOBV-XUBOLADHSA-N

DeepSMILES:
COCCc[nH]ccc5CCNC[C@]%12CC))[C@@H]O[C@@H]3C7))))))))))cccc6

Functional groups:
CN(C)C, COC, C[C@H]1O[C@H]1C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Quebrachamine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 1.364

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Chemical structure download