Summary

IMPPAT Phytochemical identifier: IMPHY005711

Phytochemical name: beta-Mangostin

Synonymous chemical names:
beta-mangostin, mangostin, beta-, β-mangostin

External chemical identifiers:
CID:5495925, ChEMBL:CHEMBL261706, ChEBI:175406, ZINC:ZINC000003925289, SureChEMBL:SCHEMBL3742268, MolPort-020-006-028

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC

InChI:
InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3

InChIKey:
YRKKJHJIWCRNCW-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))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: 1.86

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Chemical structure download