Summary

IMPPAT Phytochemical identifier: IMPHY005016

Phytochemical name: Gancaonin P 3'methyl ether

Synonymous chemical names:
gancaonin p-3-methylether

External chemical identifiers:
CID:5317483, ChEBI:175905

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)CC=C(C)C

InChI:
InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3

InChIKey:
UXTFKMCFQVSJLL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.876

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Chemical structure download