Summary

IMPPAT Phytochemical identifier: IMPHY009936

Phytochemical name: 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone

Synonymous chemical names:
(16e)-1-hydroxy-8-(3-hydroxy-3-methylbut-1-enyl)-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)-xanthone

External chemical identifiers:
CID:5319715, ChEBI:175622, ZINC:ZINC000014727641, SureChEMBL:SCHEMBL18327087

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Chemical structure information

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

InChI:
InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+

InChIKey:
SPRXFHBMQQEVDG-ZHACJKMWSA-N

DeepSMILES:
COcccocccOC))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))/C=C/CO)C)C)))))OC

Functional groups:
CC=C(C)C, CO, c/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: 1.922

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Chemical structure download