Summary

IMPPAT Phytochemical identifier: IMPHY014190

Phytochemical name: di-O-butylmangostin

Synonymous chemical names:
di-o-butylmangostin

External chemical identifiers:
CID:10768348, ChEMBL:CHEMBL465560, ZINC:ZINC000040878477

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Chemical structure information

SMILES:
CCCCOc1cc2oc3cc(OCCCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC

InChI:
InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3

InChIKey:
YJECLZOANRGWIU-UHFFFAOYSA-N

DeepSMILES:
CCCCOcccocccOCCCC)))))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: 1.314

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Chemical structure download