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Basic Information
Basic Information
Structure Compound Image
ID TCMI32398
Ingredient name Rutin
Formula C27H30O16
PubChem CID 5280805
InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-N
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
Canonical SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 610.5 Volume 552.318 Density 1.105
nHA 16 nHD 10 nRot 6
nRing 5 MaxRing 10 nHet 16
Eye Irritation 0.513 fChar 0 nRig 30
Flexibility 0.2 Stereo Centers 10 TPSA 269.43
logS -4.0 logP logD 0.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 610.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 10 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.14
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.159 H-HT 0.075 DILI 0.981
AMES 0.86 Rat Oral Acute Toxicity 0.039 FDAMDD 0.007
Skin Sensitization 0.916 Carcinogencity 0.077 Eye Corrosion 0.003
Eye Irritation 0.513 Respiratory Toxicity 0.024 Bioconcentration Factors 1.036
IGC50 4.036 LC50FM LC50DM 5.54
NR-AR 0.626 NR-AR-LBD 0.689 NR-AhR 0.812
NR-Aromatase 0.874 NR-ER 0.574 NR-ER-LBD 0.502
NR-PPAR-gamma 0.434 SR-ARE 0.046 SR-ATAD5 0.097
SR-HSE 0.033 SR-MMP 0.576
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12913 Language Development Disorders 1.0008302599e-03
TCMD10013 Head and Neck Neoplasms 1.0019621850e-05
TCMD00691 Adenoma 1.0032521161e-02
TCMD10898 Hypercholesterolemia, Familial 1.0032521161e-02
TCMD20817 Rod-Cone Dystrophy 1.0032521161e-02
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