Summary

IMPPAT Phytochemical identifier: IMPHY001530

Phytochemical name: 4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl-

Synonymous chemical names:
apollinine

External chemical identifiers:
CID:156338, ZINC:ZINC000005762038

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Chemical structure information

SMILES:
COc1ccc2c(c1C1=CC(OC1=O)(C)C)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C22H18O5/c1-22(2)12-15(21(24)27-22)19-17(25-3)10-9-14-16(23)11-18(26-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3

InChIKey:
SKQPIWMUDPBWMV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=CCOC5=O)))C)C)))))occc6=O)))cccccc6

Functional groups:
c=O, cC1=CCOC1=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1c1cccc2c(=O)cc(-c3ccccc3)oc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCOC1O

Scaffold Graph level:
CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.922

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Chemical structure download