Summary

IMPPAT Phytochemical identifier: IMPHY007459

Phytochemical name: Futoenone

Synonymous chemical names:
futoenone

External chemical identifiers:
CID:9819306, ChEMBL:CHEMBL295191, ChEBI:132647, ZINC:ZINC000029395822, SureChEMBL:SCHEMBL3468519

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Chemical structure information

SMILES:
COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1

InChIKey:
SXHVHWXETMBKPP-KXXATPMCSA-N

DeepSMILES:
COC=C[C@@]C[C@@H]OC5=CC9=O)))))C[C@@H][C@H]6C))cccccc6)OCO5

Functional groups:
COC1=CCC(OC)=CC1=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CC(CC(c4ccc5c(c4)OCO5)C2)OC3=C1

Scaffold Graph/Node level:
OC1CCC23CC(CC(C4CCC5OCOC5C4)C2)OC3C1

Scaffold Graph level:
CC1CCC23CC(CC(C4CCC5CCCC5C4)C2)CC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 2.209

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Chemical structure download