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Rutin

MOL4
Molecule ID MOL4
Compound Name Rutin
Synonyms 153-18-4, rutoside, Phytomelin, and Birutan
CAS ID 153-18-4
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Formula C27H30O16
Molecular Weight 610.5 g/mol g/mol
Molecule Type Natural
Group Phytochemicals

3D Structure (JSmol)

JSmol
2D Structure
3D Ball & Stick
3D Spacefill
3D Sticks
Download 2D Structure File Download 3D Structure File View Structure Image

Chemical and Physical Properties

Molecular Weight 610.5 g/mol g/mol
LogP (Octanol-Water) -0.763
Hydrogen Donor Count 10
Hydrogen Acceptor Count 16
Rotatable Bond Count 6
Topological Surface Area 266 Ų Ų
Heavy Atom Count 43
Melting Point 1
Boiling Point 1
Water Solubility 1
Henry's Law Constant 1
pKa Dissociation Constant 1
Vapour Pressure 1
Molecule Density 0.96
Molecular Stability 1
Kovats Retention Index 1
Physical Description <p>xyz</p>

Chemical Identifiers

InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)...
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Canonical SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(O...
Molecular Type Natural
Sub-group 1 Terpenoids (Isoprenoids)
Sub-group 2 Triterpenoid
Sub-group 3 Saponins, Oleanolic acid, Betulinic acid, Moronic acid etc.
Sub-group 4 -
Sub-group 5 -

Spectral Information

Spectra Plot
Spectra Type IR Spectra
Spectra Name FIIR Spectra
Spectra Test spectra
Spectra Reference NA

Biological Activities

Activity Name anti-inflammatory, antibacterial, antivirus, antitumor
Molecule Target multiple cellular targets
Comment <p>&nbsp;</p>
References <p>ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res, 2021, 49(W1):W5-W14. <a href="https://pubmed.ncbi.nlm.nih.gov/33893803/">PMID:33893803</a></p>

Plant Source

Tephrosia purpurea
Plant Name Tephrosia purpurea
Family Fabaceae

Other Details

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Description xyz
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Crude Drugs

Drug Part Aerial Part