Summary

IMPPAT Phytochemical identifier: IMPHY012899

Phytochemical name: [(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

Synonymous chemical names:
affinisine

External chemical identifiers:
CID:6325075, ChEBI:2503, MolPort-044-754-108

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Chemical structure information

SMILES:
C/C=C1/CN2[C@@H]3C([C@H]1C[C@H]2c1c(C3)c2c(n1C)cccc2)CO

InChI:
InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1

InChIKey:
UVWQYWHKTZABSO-FZGOZLGSSA-N

DeepSMILES:
C/C=C/CN[C@@H]C[C@H]/6C[C@H]6ccC8)ccn5C))cccc6)))))))))))CO

Functional groups:
C/C=C(/C)C, CN(C)C, CO, cn(c)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: 2.111

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Chemical structure download