Summary

IMPPAT Phytochemical identifier: IMPHY007120

Phytochemical name: Seselin

Synonymous chemical names:
seselin

External chemical identifiers:
CID:68229, ChEMBL:CHEMBL71358, ChEBI:69040, ZINC:ZINC000000265504, FDASRS:5634E8957P, SureChEMBL:SCHEMBL8993385, MolPort-000-881-050

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Chemical structure information

SMILES:
CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1

InChI:
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3

InChIKey:
QUVCQYQEIOLHFZ-UHFFFAOYSA-N

DeepSMILES:
CCC)C=CccO6)cccc6oc=O)cc6

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)C=CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.374

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Chemical structure download