Summary

IMPPAT Phytochemical identifier: IMPHY015806

Phytochemical name: Malaccol

Synonymous chemical names:
malaccol

External chemical identifiers:
CID:5319228, SureChEMBL:SCHEMBL6556921

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1ccoc1cc2O

InChI:
InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3

InChIKey:
WEMVDFMZCALBHH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))OCCC6C=O)ccO6)cccoc5cc9O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3occc3c2OC2COc3ccccc3C12

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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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: 1.91

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Chemical structure download