Summary

IMPPAT Phytochemical identifier: IMPHY007742

Phytochemical name: Calomelanol D

Synonymous chemical names:
calomelanol d

External chemical identifiers:
CID:44259049, ChEBI:166624

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Chemical structure information

SMILES:
O=C1Oc2cc(O)c3c(c2C(C1)c1ccccc1)oc(c(c3=O)O)c1ccc(cc1)O

InChI:
InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2

InChIKey:
GQAGUHWGUCXTSY-UHFFFAOYSA-N

DeepSMILES:
O=COcccO)ccc6CC%10)cccccc6))))))))occc6=O))O))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)c2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3C(O)CC(C4CCCCC4)OC32)O1

Scaffold Graph level:
CC1CC2CCC3C(C)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols, Neoflavonoids

NP-Likeness score: 1.291

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Chemical structure download