Summary

IMPPAT Phytochemical identifier: IMPHY013264

Phytochemical name: Holarrhimine

Synonymous chemical names:
holarrhimine

External chemical identifiers:
CID:15559632, ZINC:ZINC000034582439

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Chemical structure information

SMILES:
OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N

InChI:
InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1

InChIKey:
ZCBATDUBXUJVRC-LQOGWUMHSA-N

DeepSMILES:
OC[C@]CC[C@H][C@H][C@@H]6CC[C@@H]9[C@@H]N)C))))))CC=C[C@]6C)CC[C@@H]C6)N

Functional groups:
CC=C(C)C, CN, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.941

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Chemical structure download