Summary

IMPPAT Phytochemical identifier: IMPHY007735

Phytochemical name: Calomelanol G

Synonymous chemical names:
calomelanol g

External chemical identifiers:
CID:42607961

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Chemical structure information

SMILES:
COc1ccc(cc1)C1CC(=O)c2c(O1)cc1c(c2O)C(CC(=O)O1)c1ccc(cc1)O

InChI:
InChI=1S/C25H20O7/c1-30-16-8-4-14(5-9-16)19-11-18(27)24-21(31-19)12-20-23(25(24)29)17(10-22(28)32-20)13-2-6-15(26)7-3-13/h2-9,12,17,19,26,29H,10-11H2,1H3

InChIKey:
DNOIKCRYNMLUFP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CCC=O)ccO6)cccc6O))CCC=O)O6)))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: 1.296

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Chemical structure download