Summary

IMPPAT Phytochemical identifier: IMPHY009373

Phytochemical name: Fraxinellone

Synonymous chemical names:
fraxinellone

External chemical identifiers:
CID:124039, ChEMBL:CHEMBL257170, ZINC:ZINC000000265490, SureChEMBL:SCHEMBL17503653, MolPort-006-828-762

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Chemical structure information

SMILES:
CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1

InChI:
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1

InChIKey:
XYYAFLHHHZVPRN-GXTWGEPZSA-N

DeepSMILES:
CC=CC=O)O[C@H][C@@]5CCC9)))C))ccocc5

Functional groups:
CC(C)=C1CCOC1=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCCC=C12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)C2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.78

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Chemical structure download