Summary
IMPPAT Phytochemical identifier: IMPHY010343
Phytochemical name: Yohimbic Acid
Synonymous chemical names:yohimbinic acid
External chemical identifiers:CID:72131, ChEMBL:CHEMBL148824, ChEBI:35633, ZINC:ZINC000003881708, FDASRS:35FAV1EVEG, SureChEMBL:SCHEMBL571103, MolPort-002-507-235
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]c1c2cccc1InChI:
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+/m0/s1InChIKey:
AADVZSXPNRLYLV-GKMXPDSGSA-NDeepSMILES:
OC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6Functional groups:
CC(=O)O, CN(C)C, CO, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download