Summary

IMPPAT Phytochemical identifier: IMPHY004719

Phytochemical name: Isopongachromene

Synonymous chemical names:
isopongachromene

External chemical identifiers:
CID:44257584, ZINC:ZINC000059729768

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Chemical structure information

SMILES:
COc1cc2c(=O)cc(oc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-19(24-3)21(13)28-22)15(23)10-17(27-20)12-4-5-16-18(8-12)26-11-25-16/h4-10H,11H2,1-3H3

InChIKey:
CKTFYXPCWPPHAT-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)ccoc6cc%10OCC)C)C=C6))))))))cccccc6)OCO5

Functional groups:
c1cOCO1, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12

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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: Flavones

NP-Likeness score: 1.725

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Chemical structure download