Summary

IMPPAT Phytochemical identifier: IMPHY012718

Phytochemical name: Rosin

Synonymous chemical names:
rosin

External chemical identifiers:
CID:5280656, ChEMBL:CHEMBL4175856, ZINC:ZINC000004096342, SureChEMBL:SCHEMBL15641934, MolPort-019-937-076

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1

InChIKey:
KHPCPRHQVVSZAH-GUNCLKARSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)COC1CCCCO1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.824

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Chemical structure download