Summary

IMPPAT Phytochemical identifier: IMPHY007144

Phytochemical name: Reserpic acid

Synonymous chemical names:
reserpic acid

External chemical identifiers:
CID:65747, ChEMBL:CHEMBL411716, ChEBI:46690, ZINC:ZINC000004245692, FDASRS:K6L9W0QP1W, SureChEMBL:SCHEMBL571464

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Chemical structure information

SMILES:
CO[C@H]1[C@H](O)C[C@H]2[C@@H]([C@@H]1C(=O)O)C[C@H]1N(C2)CCc2c1[nH]c1c2ccc(c1)OC

InChI:
InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1

InChIKey:
JVHNBFFHWQQPLL-WOXROFTLSA-N

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

Functional groups:
CC(=O)O, CN(C)C, CO, COC, cOC, 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: 1.328

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Chemical structure download