Summary

IMPPAT Phytochemical identifier: IMPHY014192

Phytochemical name: di-O-methallylmangostin

Synonymous chemical names:
di-o-methallylmangostin

External chemical identifiers:
CID:10792038, ChEMBL:CHEMBL517920, ZINC:ZINC000040872704

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Chemical structure information

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

InChI:
InChI=1S/C32H38O6/c1-18(2)10-12-22-24(36-16-20(5)6)14-26-29(30(22)33)31(34)28-23(13-11-19(3)4)32(35-9)27(15-25(28)38-26)37-17-21(7)8/h10-11,14-15,33H,5,7,12-13,16-17H2,1-4,6,8-9H3

InChIKey:
QPUAIXLSMPFNKZ-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, 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: 1.242

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Chemical structure download