Summary

IMPPAT Phytochemical identifier: IMPHY012807

Phytochemical name: Petasitolone

Synonymous chemical names:
petasitolone

External chemical identifiers:
CID:5320506, ChEBI:173720, ZINC:ZINC000033833282, FDASRS:05X5L9F9XM

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Chemical structure information

SMILES:
O=C1C[C@H]2CCC[C@@H]([C@]2(C=C1C(O)(C)C)C)C

InChI:
InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m0/s1

InChIKey:
LYFRYUAWUBLCKH-FIXISWKDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.397

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Chemical structure download