Summary

IMPPAT Phytochemical identifier: IMPHY012324

Phytochemical name: Epiyohimbol

Synonymous chemical names:
epiyohimbol

External chemical identifiers:
CID:120670, ChEMBL:CHEMBL4080585, ChEBI:35635

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Chemical structure information

SMILES:
O[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1

InChIKey:
YZHQOLWNBFSHQZ-FLTUCWPJSA-N

DeepSMILES:
O[C@@H]CC[C@@H][C@@H]C6)C[C@@H]NC6)CCcc6[nH]cc5cccc6

Functional groups:
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: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 0.964

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Chemical structure download