Summary

IMPPAT Phytochemical identifier: IMPHY004973

Phytochemical name: 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one

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

External chemical identifiers:
CID:5316764, ZINC:ZINC000014763068

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Chemical structure information

SMILES:
COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)OC

InChI:
InChI=1S/C20H20O6/c1-10(2)5-6-11-14(24-3)9-17-18(19(11)22)20(23)12-7-16(25-4)13(21)8-15(12)26-17/h5,7-9,21-22H,6H2,1-4H3

InChIKey:
VEQACXWBQPLDPZ-UHFFFAOYSA-N

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

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: 1.798

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Chemical structure download