Summary

IMPPAT Phytochemical identifier: IMPHY011189

Phytochemical name: Bursehernin

Synonymous chemical names:
bursehernin

External chemical identifiers:
CID:94504, ChEBI:90893, ZINC:ZINC000006018627, SureChEMBL:SCHEMBL12857588, MolPort-039-338-976

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1

InChIKey:
IYBDDRJHJMFFBB-JKSUJKDBSA-N

DeepSMILES:
COcccccc6OC)))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5

Functional groups:
COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.076

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Chemical structure download