Summary

IMPPAT Phytochemical identifier: IMPHY009042

Phytochemical name: Peradione

Synonymous chemical names:
peradione

External chemical identifiers:
CID:100970222

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Chemical structure information

SMILES:
CC(=C[C@H]1[C@H]2C(=CC[C@]34[C@]2(C(=O)[C@@]21O[C@@]2(C(C)C)C3=O)C[C@@]1(O)CCCC([C@@H]1CC4)(C)C)C)C

InChI:
InChI=1S/C30H42O4/c1-17(2)15-20-22-19(5)9-13-26-14-10-21-25(6,7)11-8-12-27(21,33)16-28(22,26)24(32)30(20)29(34-30,18(3)4)23(26)31/h9,15,18,20-22,33H,8,10-14,16H2,1-7H3/t20-,21-,22+,26+,27-,28+,29-,30+/m0/s1

InChIKey:
LFBLHUGGKDXXJU-CGTCWAPVSA-N

DeepSMILES:
CC=C[C@H][C@H]C=CC[C@][C@]6C=O)[C@]9O[C@@]3CC)C))C7=O))))))C[C@@]O)CCCC[C@@H]6CC%11)))C)C)))))))))))C)))))C

Functional groups:
CC(C)=CC, CC=C(C)C, CO, C[C@@]12O[C@]1(C)C(=O)CCC2=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2OC23CC2C=CCC14CCC1CCCCC1CC24C3=O

Scaffold Graph/Node level:
OC1C2OC23CC2CCCC14CCC1CCCCC1CC24C3O

Scaffold Graph level:
CC1C2CC23CC2CCCC14CCC1CCCCC1CC24C3C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.326

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Chemical structure download