Summary

IMPPAT Phytochemical identifier: IMPHY001079

Phytochemical name: Simiarenone

Synonymous chemical names:
simiarenone

External chemical identifiers:
CID:10410123, ZINC:ZINC000038799467, MolPort-035-706-329

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CCC(=O)C1(C)C)C)C)C

InChI:
InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20-,22-,23-,24+,27-,28+,29+,30-/m1/s1

InChIKey:
BCQNFYWIPQQTGS-UBYXKGFDSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC=C[C@H]6CCC=O)C6C)C))))))))))C)))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Adianane triterpenoids

NP-Likeness score: 2.792

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Chemical structure download