Summary

IMPPAT Phytochemical identifier: IMPHY013462

Phytochemical name: di-O-acetylmangostin

Synonymous chemical names:
di-o-acetylmangostin

External chemical identifiers:
CID:44566652, ChEMBL:CHEMBL465553, ZINC:ZINC000003919705

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Chemical structure information

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

InChI:
InChI=1S/C28H30O8/c1-14(2)8-10-18-20(34-16(5)29)12-22-25(26(18)31)27(32)24-19(11-9-15(3)4)28(33-7)23(35-17(6)30)13-21(24)36-22/h8-9,12-13,31H,10-11H2,1-7H3

InChIKey:
WBVGQHDFFNOEEI-UHFFFAOYSA-N

DeepSMILES:
COccOC=O)C)))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OC=O)C

Functional groups:
CC=C(C)C, c=O, cO, cOC, cOC(C)=O, 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: 1.612

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Chemical structure download