Summary

IMPPAT Phytochemical identifier: IMPHY012553

Phytochemical name: Millettone

Synonymous chemical names:
millettone

External chemical identifiers:
CID:442810, ChEBI:6937, SureChEMBL:SCHEMBL4742959

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Chemical structure information

SMILES:
O=C1c2ccc3c(c2O[C@H]2[C@@H]1c1cc4OCOc4cc1OC2)C=CC(O3)(C)C

InChI:
InChI=1S/C22H18O6/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/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1

InChIKey:
TXNSUHKZCOMFPN-MOPGFXCFSA-N

DeepSMILES:
O=Ccccccc6O[C@H][C@@H]%10cccOCOc5cc9OC%13)))))))))))))))C=CCO6)C)C

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

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Molecular scaffolds

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

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: Isoflavanones, Rotenoids

NP-Likeness score: 2.392

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Chemical structure download