Summary

IMPPAT Phytochemical identifier: IMPHY004239

Phytochemical name: Aborenone

Synonymous chemical names:
arborinone

External chemical identifiers:
CID:12305183, ZINC:ZINC000033832762

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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=C2[C@H]1CC[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/h13,19-20,22-24H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,27+,28-,29-,30+/m0/s1

InChIKey:
AVHGSHJBWASVAK-TUGTUXFRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4C5CCCC5CCC4C3CCC2C1

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: 3.281

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Chemical structure download