Summary

IMPPAT Phytochemical identifier: IMPHY007899

Phytochemical name: Durmillone

Synonymous chemical names:
durmillone

External chemical identifiers:
CID:12309400, ZINC:ZINC000015148523

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Chemical structure information

SMILES:
COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3

InChIKey:
SQBVRNCDBATODN-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)ccoc6cc%10OCC)C)C=C6)))))))))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.7

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Chemical structure download