Summary

IMPPAT Phytochemical identifier: IMPHY014680

Phytochemical name: 10-Hydroxy-16-epi-epi-affinine

Synonymous chemical names:
10-hydroxy-16-epi-epi-affinine

External chemical identifiers:
CID:137706224

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Chemical structure information

SMILES:
OCC1[C@@H]2Cc3c(C(=O)CC1C(=CC)CN2C)[nH]c1c3cc(O)cc1

InChI:
InChI=1S/C20H24N2O3/c1-3-11-9-22(2)18-7-15-14-6-12(24)4-5-17(14)21-20(15)19(25)8-13(11)16(18)10-23/h3-6,13,16,18,21,23-24H,7-10H2,1-2H3/t13?,16?,18-/m0/s1

InChIKey:
MOAWWDRCFPJTIT-AUCFXJAVSA-N

DeepSMILES:
OCC[C@@H]CccC=O)CC8C=CC))CN%10C)))))))[nH]cc5ccO)cc6

Functional groups:
CC=C(C)C, CN(C)C, CO, cC(C)=O, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2

Scaffold Graph/Node level:
CC1CNC2CC1CC(O)C1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CCC2CC1CC(C)C1CC3CCCCC3C1C2

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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: 2.05

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Chemical structure download