Summary

IMPPAT Phytochemical identifier: IMPHY012968

Phytochemical name: Dehydromillettone

Synonymous chemical names:
dehydromillettone

External chemical identifiers:
CID:7040274, ZINC:ZINC000003203078

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Chemical structure information

SMILES:
O=c1c2-c3cc4OCOc4cc3OCc2oc2c1ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C22H16O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8H,9-10H2,1-2H3

InChIKey:
JOEPOINDECTPQI-UHFFFAOYSA-N

DeepSMILES:
O=cc-cccOCOc5cc9OCc%13occ%17cccc6C=CCO6)C)C

Functional groups:
c1cOCO1, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC=C4)COc1cc3c(cc1-2)OCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CC4OCOC4CC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CC4CCCC4CC3C21

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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: 1.998

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Chemical structure download