Summary

IMPPAT Phytochemical identifier: IMPHY014184

Phytochemical name: di-O-isopropylmangostin

Synonymous chemical names:
di-o-isopropylmangostin

External chemical identifiers:
CID:10625023, ChEMBL:CHEMBL463292, ZINC:ZINC000040872702

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Chemical structure information

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

InChI:
InChI=1S/C30H38O6/c1-16(2)10-12-20-22(34-18(5)6)14-24-27(28(20)31)29(32)26-21(13-11-17(3)4)30(33-9)25(35-19(7)8)15-23(26)36-24/h10-11,14-15,18-19,31H,12-13H2,1-9H3

InChIKey:
ULAWVIJYOOSDRZ-UHFFFAOYSA-N

DeepSMILES:
COccOCC)C)))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OCC)C

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: 1.345

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Chemical structure download