Summary

IMPPAT Phytochemical identifier: IMPHY001689

Phytochemical name: 7-(1,1-Dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one

Synonymous chemical names:
3-(1',1'-dimethylallyl)-8-(3',3'-dimethylallyl)-xanthyletin, 3-(1,1-dimethylallyl)-xanthyletin

External chemical identifiers:
CID:14133592, ChEMBL:CHEMBL3596581, ZINC:ZINC000015119414

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Chemical structure information

SMILES:
C=CC(c1cc2cc3C=CC(Oc3cc2oc1=O)(C)C)(C)C

InChI:
InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3

InChIKey:
DWYNSYAYGXNRPD-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccC=CCOc6cc%10oc%14=O)))))))C)C)))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.359

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Chemical structure download