Summary

IMPPAT Phytochemical identifier: IMPHY008445

Phytochemical name: Isorhynchospermin

Synonymous chemical names:
isorhynchospermin

External chemical identifiers:
CID:44259626, ZINC:ZINC000014648325

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Chemical structure information

SMILES:
COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1CC=C(C)C)O)O

InChI:
InChI=1S/C22H22O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3

InChIKey:
VADQDPHFUHJWBE-UHFFFAOYSA-N

DeepSMILES:
COcccoccccccc6)O))OC))))))cc=O)c6cc%10CC=CC)C)))))O))))O

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: 1.783

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Chemical structure download