Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007554

Phytochemical name: alpha-Mangostin

Synonymous chemical names:
α-mangostin, Mangostin, alpha-mangostin, mangostin

External chemical identifiers:
CID:CID_5281650, ChEMBL:CHEMBL323197, ChEBI:CHEBI:67547, ZINC:ZINC000005430812, FDASRS:U6RIV93RU1, SureChEMBL:SCHEMBL354735, MolPort-001-736-566

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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)O

InChI:
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3

InChIKey:
GNRIZKKCNOBBMO-UHFFFAOYSA-N

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

Functional groups:
cOC, cO, CC=C(C)C, c=O, coc

Link to spectral information:
MSBNK-Washington_State_Univ-BML81667, MSBNK-Washington_State_Univ-BML81666, MSBNK-Washington_State_Univ-BML81665, MSBNK-Washington_State_Univ-BML81668, MSBNK-Washington_State_Univ-BML00686, MSBNK-Washington_State_Univ-BML00678, MSBNK-Washington_State_Univ-BML00647, MSBNK-Washington_State_Univ-BML00694

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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: 1.862

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Chemical structure download