Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015551

Phytochemical name: Pinselin

Synonymous chemical names:
Pinselin, pinselin (cassiollin), pinselin

External chemical identifiers:
CID:CID_5377796, ChEMBL:CHEMBL4064859, ChEBI:CHEBI:68229, FDASRS:65E7H52E97

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Chemical structure information

SMILES:
COC(=O)c1c(O)ccc2c1c(=O)c1c(o2)cc(cc1O)C

InChI:
InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3

InChIKey:
TWQNCGDOHUNFFU-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccO)cccc6c=O)cco6)cccc6O)))C

Functional groups:
cC(=O)OC, cO, 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: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones

NP-Likeness score: 1.079

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Chemical structure download