Summary

IMPPAT Phytochemical identifier: IMPHY010098

Phytochemical name: 6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one

Synonymous chemical names:
isorottlerin

External chemical identifiers:
CID:5318656, ChEMBL:CHEMBL4450525

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Chemical structure information

SMILES:
O=C1CC(Oc2c1c1OC(C)(C)C=Cc1c(c2Cc1c(O)c(C)c(c(c1O)C(=O)C)O)O)c1ccccc1

InChI:
InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3

InChIKey:
ZMESDDISZUDKEI-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cOCC)C)C=Cc6cc%10CccO)cC)ccc6O))C=O)C)))O)))))))O)))))))))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c(Cc3ccccc3)cc3c(c21)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CC3CCCOC3C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC3CCCCC3C12

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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: Flavanones

NP-Likeness score: 2.133

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Chemical structure download