Summary

IMPPAT Phytochemical identifier: IMPHY008791

Phytochemical name: beta-Fernenone

Synonymous chemical names:
beta-fernenone, fernenone,beta-

External chemical identifiers:
CID:101663483

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C

InChI:
InChI=1S/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-24H,9-18H2,1-8H3/t20-,23+,24-,27-,28-,29-,30+/m1/s1

InChIKey:
TVAMZEBWJLYSRI-PWWKQHFHSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=C(CCC2C1)C1CCC2CCCC2C1CC3

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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.249

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Chemical structure download