Summary

IMPPAT Phytochemical identifier: IMPHY012890

Phytochemical name: Derrubone

Synonymous chemical names:
derrubone

External chemical identifiers:
CID:5810067, ChEMBL:CHEMBL412010, ChEBI:107656, ZINC:ZINC000006293608

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)OCO2)C

InChI:
InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3

InChIKey:
FTBGFGQPUMCUSC-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6))cccccc6)OCO5)))))))))))))))))C

Functional groups:
CC=C(C)C, c1cOCO1, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: Isoflavones

NP-Likeness score: 1.681

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Chemical structure download