Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012889

Phytochemical name: (1S,3R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Synonymous chemical names:
28-norcyclomusalenone

External chemical identifiers:
CID:CID_102121397, ZINC:ZINC000255272306

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Chemical structure information

SMILES:
O=C1CC[C@]23[C@H](C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C

InChI:
InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-22,24-25H,1,7-18H2,2-6H3/t20-,21+,22-,24+,25-,26+,27-,28+,29-/m0/s1

InChIKey:
UWHKELQKZGZXIE-MHERODDWSA-N

DeepSMILES:
O=CCC[C@@][C@H]C6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@H]C=C)C))C))))C))))))C

Functional groups:
CC(=O)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids, Triterpenoids

NP Classifier Class: Cholestane steroids, Cycloartane triterpenoids

NP-Likeness score: 3.339

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Chemical structure download