Summary

IMPPAT Phytochemical identifier: IMPHY009561

Phytochemical name: 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone

Synonymous chemical names:
1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(2-oxo-3-methylbut-3-enyl)-xanthone

External chemical identifiers:
CID:129847853, ChEBI:175536, ZINC:ZINC000014727651

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Chemical structure information

SMILES:
COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC(=O)C(=C)C)OC

InChI:
InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3

InChIKey:
CTHBSTBJHULKMD-UHFFFAOYSA-N

DeepSMILES:
COcccocccO)ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=O)C=C)C)))))OC

Functional groups:
C=C(C)C(C)=O, 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: 2.068

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Chemical structure download