Summary

IMPPAT Phytochemical identifier: IMPHY009212

Phytochemical name: Rofficerone

Synonymous chemical names:
rofficerone

External chemical identifiers:
CID:101763940, ChEBI:168022, ZINC:ZINC000238736054

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Chemical structure information

SMILES:
C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C

InChI:
InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3/t19-,21+,22-,24+,26+,27+,28-,29-,30+/m1/s1

InChIKey:
JGOGEYGCWRVPQA-WLMZGXBPSA-N

DeepSMILES:
C[C@@H][C@H]C=CC[C@H][C@@][C@]6C)CC[C@@]%10C)CC[C@]%14C)O))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.213

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Chemical structure download