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Basic Information
Basic Information
Structure Compound Image
ID TCMI02406
Ingredient name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(2R)-1-hydroxypropan-2-yl]phenyl]methoxy]oxane-3,4,5-triol
Formula C16H24O7
PubChem CID 10991073
InChIKey YAYSGPJTOXZMMG-PQZGBVCXSA-N
IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(2R)-1-hydroxypropan-2-yl]phenyl]methoxy]oxane-3,4,5-triol
Canonical SMILES CC(CO)C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES C[C@@H](CO)C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 328.36 Volume 321.802 Density 1.02
nHA 7 nHD 5 nRot 6
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.35 fChar 0 nRig 12
Flexibility 0.5 Stereo Centers 6 TPSA 119.61
logS -1.0 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) 328.36 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.459
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.075 H-HT 0.096 DILI 0.335
AMES 0.449 Rat Oral Acute Toxicity 0.048 FDAMDD 0.004
Skin Sensitization 0.36 Carcinogencity 0.099 Eye Corrosion 0.003
Eye Irritation 0.35 Respiratory Toxicity 0.009 Bioconcentration Factors 0.439
IGC50 2.462 LC50FM LC50DM 3.327
NR-AR 0.756 NR-AR-LBD 0.135 NR-AhR 0.009
NR-Aromatase 0.033 NR-ER 0.389 NR-ER-LBD 0.271
NR-PPAR-gamma 0.004 SR-ARE 0.099 SR-ATAD5 0.016
SR-HSE 0.012 SR-MMP 0.016
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21176 Secondary malignant neoplasm of pancreas 1.0190107988e-04
TCMD01021 Age related macular degeneration 1.0194184387e-02
TCMD13230 Leukemogenesis 1.0223211267e-03
TCMD10013 Head and Neck Neoplasms 1.0277520335e-02
TCMD21045 Scleral Disease 1.0314937498e-02
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