Summary

IMPPAT Phytochemical identifier: IMPHY009935

Phytochemical name: 1,7-Dihydroxy-3-methoxy-2-prenylxanthone

Synonymous chemical names:
2-(γ, γ-dimethylallyl)-1,7-dihydroxy-3-methoxyxanthone

External chemical identifiers:
CID:509269, ChEMBL:CHEMBL454581, ChEBI:175158, ZINC:ZINC000014819753, SureChEMBL:SCHEMBL2050831, MolPort-023-299-051

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Chemical structure information

SMILES:
COc1cc2oc3ccc(cc3c(=O)c2c(c1CC=C(C)C)O)O

InChI:
InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3

InChIKey:
JKOMBLYQDHTFJC-UHFFFAOYSA-N

DeepSMILES:
COcccocccccc6c=O)c%10cc%14CC=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=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.831

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Chemical structure download