Summary

IMPPAT Phytochemical identifier: IMPHY014189

Phytochemical name: di-O-propylmangostin

Synonymous chemical names:
di-o-propylmangostin

External chemical identifiers:
CID:10672839, ChEMBL:CHEMBL464730, ZINC:ZINC000039167015

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Chemical structure information

SMILES:
CCCOc1cc2oc3cc(OCCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC

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

InChIKey:
QFIAFTUAZWLFHG-UHFFFAOYSA-N

DeepSMILES:
CCCOcccocccOCCC))))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC

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: 1.351

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Chemical structure download