Summary

IMPPAT Phytochemical identifier: IMPHY010383

Phytochemical name: Isorauhimbinic acid

Synonymous chemical names:
isorauhimbinic acid

External chemical identifiers:
CID:12304067, ChEMBL:CHEMBL465592, ZINC:ZINC000040394298

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Chemical structure information

SMILES:
OC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16-,17+,18+/m1/s1

InChIKey:
AADVZSXPNRLYLV-IIIYPXSQSA-N

DeepSMILES:
OC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3

Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 1.149

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Chemical structure download