Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015604

Phytochemical name: Sesibiricin

Synonymous chemical names:
sesibiricin, Sesibiricin

External chemical identifiers:
CID:CID_12315487, ZINC:ZINC000015114989

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Chemical structure information

SMILES:
COc1cc(OCC=C(C)C)c2c(c1CC=C(C)C)oc(=O)cc2

InChI:
InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3

InChIKey:
CHXXLEUCXDMIPM-UHFFFAOYSA-N

DeepSMILES:
COcccOCC=CC)C)))))ccc6CC=CC)C)))))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: 1.449

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Chemical structure download