Summary

IMPPAT Phytochemical identifier: IMPHY011738

Phytochemical name: Kobusin

Synonymous chemical names:
(+)-kobusin, kobusin

External chemical identifiers:
CID:182278, ChEMBL:CHEMBL462822, ChEBI:133905, FDASRS:CUR4HUP6JQ, SureChEMBL:SCHEMBL17999860, MolPort-001-741-594

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1

InChIKey:
AWOGQCSIVCQXBT-VUEDXXQZSA-N

DeepSMILES:
COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.749

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Chemical structure download