Summary

IMPPAT Phytochemical identifier: IMPHY014319

Phytochemical name: 3,4,6,8-Tetrahydroxy-7-(3-hydroxy-3-methylbutyl)-9H-xanthene-9-one

Synonymous chemical names:
2-(3-hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone

External chemical identifiers:
CID:14804158, ZINC:ZINC000014763049

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Chemical structure information

SMILES:
Oc1cc2oc3c(O)c(O)ccc3c(=O)c2c(c1CCC(O)(C)C)O

InChI:
InChI=1S/C18H18O7/c1-18(2,24)6-5-8-11(20)7-12-13(14(8)21)15(22)9-3-4-10(19)16(23)17(9)25-12/h3-4,7,19-21,23-24H,5-6H2,1-2H3

InChIKey:
FRRCENZMRVFPRJ-UHFFFAOYSA-N

DeepSMILES:
OcccoccO)cO)ccc6c=O)c%10cc%14CCCO)C)C)))))O

Functional groups:
CO, c=O, cO, 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: 1.786

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Chemical structure download