Summary

IMPPAT Phytochemical identifier: IMPHY013000

Phytochemical name: Rosarin

Synonymous chemical names:
rosarin

External chemical identifiers:
CID:10320370, ChEBI:137499, ZINC:ZINC000038513295, FDASRS:PQA54L0KFI, SureChEMBL:SCHEMBL14705646, MolPort-020-005-856

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Chemical structure information

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

InChI:
InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1

InChIKey:
IEBFEMIXXHIISM-YZOUKVLTSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))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)COC1CCCC(COC2CCCO2)O1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCC(COC3CCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCC(CCC3CCCC3)C2)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: 1.54

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Chemical structure download