Summary

IMPPAT Phytochemical identifier: IMPHY007736

Phytochemical name: Calomelanol H

Synonymous chemical names:
calomelanol h

External chemical identifiers:
CID:42607934

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Chemical structure information

SMILES:
O=C1Oc2cc3OC(CC(=O)c3c(c2C(C1)c1ccccc1)O)c1ccc(cc1)O

InChI:
InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2

InChIKey:
BQCMJSOAYSMFJF-UHFFFAOYSA-N

DeepSMILES:
O=COcccOCCC=O)c6cc%10CC%14)cccccc6))))))))O)))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1

Scaffold Graph level:
CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(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: Neoflavonoids

NP-Likeness score: 1.383

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Chemical structure download