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Basic Information
Basic Information
Structure Compound Image
ID TCMI35400
Ingredient name [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Formula C31H38O15
PubChem CID 21629995
InChIKey XWAGWSCLKIGRPW-RHHHWDBBSA-N
IUPAC name [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 650.6 Volume 618.631 Density 1.051
nHA 15 nHD 7 nRot 13
nRing 4 MaxRing 6 nHet 15
Eye Irritation 0.042 fChar 0 nRig 27
Flexibility 0.481 Stereo Centers 10 TPSA 231.13
logS -3.0 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) 650.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.095
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.123 H-HT 0.715 DILI 0.94
AMES 0.396 Rat Oral Acute Toxicity 0.035 FDAMDD 0.002
Skin Sensitization 0.938 Carcinogencity 0.048 Eye Corrosion 0.003
Eye Irritation 0.042 Respiratory Toxicity 0.021 Bioconcentration Factors 1.048
IGC50 4.779 LC50FM LC50DM 6.445
NR-AR 0.425 NR-AR-LBD 0.391 NR-AhR 0.217
NR-Aromatase 0.861 NR-ER 0.392 NR-ER-LBD 0.02
NR-PPAR-gamma 0.585 SR-ARE 0.254 SR-ATAD5 0.159
SR-HSE 0.862 SR-MMP 0.643
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05883 Coronary Arteriosclerosis 1.0881819617e-02
TCMD00865 Adult Fibrosarcoma 1.1423759637e-03
TCMD21170 Secondary malignant neoplasm of lung 1.1663206579e-02
TCMD09581 Glioma 1.1789449922e-02
TCMD22200 Squamous cell carcinoma 1.1883744125e-02
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