Summary

IMPPAT Phytochemical identifier: IMPHY009202

Phytochemical name: Sesebrin

Synonymous chemical names:
sesebrin

External chemical identifiers:
CID:12772888

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Chemical structure information

SMILES:
COc1cc(OCC=C(C)C)c2c(c1CC1OC1(C)C)oc(=O)cc2

InChI:
InChI=1S/C20H24O5/c1-12(2)8-9-23-16-11-15(22-5)14(10-17-20(3,4)25-17)19-13(16)6-7-18(21)24-19/h6-8,11,17H,9-10H2,1-5H3

InChIKey:
BRUAGUVBIBZDRG-UHFFFAOYSA-N

DeepSMILES:
COcccOCC=CC)C)))))ccc6CCOC3C)C))))))oc=O)cc6

Functional groups:
CC1OC1(C)C, CC=C(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(CC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(CC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.915

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Chemical structure download