Summary

IMPPAT Phytochemical identifier: IMPHY008366

Phytochemical name: Millettin

Synonymous chemical names:
millettin

External chemical identifiers:
CID:157189, ChEMBL:CHEMBL4549847, ZINC:ZINC000005158975, SureChEMBL:SCHEMBL9466678

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1oc3c(c1c2=O)ccc(c3)O)O)C

InChI:
InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3

InChIKey:
ZRHZEZGNBCGSBJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10ococcc5c9=O)))cccc6)O)))))))))))O)))))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC=C3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2OC3CCCCC3C21

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2CC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones

NP-Likeness score: 2.825

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Chemical structure download