Summary

IMPPAT Phytochemical identifier: IMPHY013396

Phytochemical name: Isomillettone

Synonymous chemical names:
isomillettone

External chemical identifiers:
CID:44257399

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Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)c1OC3COc4c(C3C(=O)c1cc2)cc1c(c4)OCO1

InChI:
InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3

InChIKey:
GMPWOFIFBQYNHH-UHFFFAOYSA-N

DeepSMILES:
CC=C)COccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OCO5

Functional groups:
C=C(C)C, c1cOCO1, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4cc5c(cc4C12)OCO5)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CC4OCOC4CC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CC4CCCC4CC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.955

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Chemical structure download