Summary

IMPPAT Phytochemical identifier: IMPHY005868

Phytochemical name: Mangostenol

Synonymous chemical names:
mangostenol

External chemical identifiers:
CID:5495927, SureChEMBL:SCHEMBL2048083

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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)O

InChI:
InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3

InChIKey:
ATOPEAUOJODWMN-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, CC=C(C)C, CO, 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: 2.488

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Chemical structure download