Summary

IMPPAT Phytochemical identifier: IMPHY013267

Phytochemical name: Irehamine

Synonymous chemical names:
irehamine

External chemical identifiers:
CID:15560371

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Chemical structure information

SMILES:
CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C22H37NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23-24H,6-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1

InChIKey:
DUTRRAKUNDUIQG-KUJPYBTHSA-N

DeepSMILES:
CN[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C

Functional groups:
CC=C(C)C, CNC, 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: Cholestane steroids, Pregnane steroids

NP-Likeness score: 2.84

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Chemical structure download