Summary

IMPPAT Phytochemical identifier: IMPHY007492

Phytochemical name: Rosavin

Synonymous chemical names:
rosavin

External chemical identifiers:
CID:9823887, ChEBI:139523, ZINC:ZINC000031156634, FDASRS:1R72C0ROME, SureChEMBL:SCHEMBL6441835, MolPort-001-740-647

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Chemical structure information

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

InChI:
InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(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:
RINHYCZCUGCZAJ-IPXOVKFZSA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@H]OC/C=C/cccccc6))))))))))O[C@@H][C@H]6O))CO[C@@H]OC[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(COC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCC(CCC3CCCCC3)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: 1.737

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Chemical structure download