Summary

IMPPAT Phytochemical identifier: IMPHY007737

Phytochemical name: Calomelanol J

Synonymous chemical names:
calomelanol j

External chemical identifiers:
CID:13842400

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Chemical structure information

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

InChI:
InChI=1S/C24H18O5/c25-17-12-18(15-9-5-2-6-10-15)28-20-13-19-22(24(27)23(17)20)16(11-21(26)29-19)14-7-3-1-4-8-14/h1-10,13,16,18,27H,11-12H2

InChIKey:
ZNAYOLWBEXMRIR-UHFFFAOYSA-N

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

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: 1.306

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Chemical structure download