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Basic Information
Basic Information
Structure Compound Image
ID TCMI24886
Ingredient name harpagide
Formula C15H24O10
PubChem CID 10044294
InChIKey XUWSHXDEJOOIND-ZATIHQEFSA-N
IUPAC name (1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Canonical SMILES CC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)(CO)O)O)O)O)O)O,CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Isomeric SMILES C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 154.14 Volume 185.034 Density 0.833
nHA 1 nHD 1 nRot 4
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.992 fChar 0 nRig 2
Flexibility 2 Stereo Centers 0 TPSA 20.23
logS -3.0 logP logD 2.0
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) 154.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.617
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.904 DILI 0.03
AMES 0.015 Rat Oral Acute Toxicity 0.018 FDAMDD 0.027
Skin Sensitization 0.863 Carcinogencity 0.713 Eye Corrosion 0.852
Eye Irritation 0.992 Respiratory Toxicity 0.037 Bioconcentration Factors 0.769
IGC50 1.846 LC50FM LC50DM 3.492
NR-AR 0.004 NR-AR-LBD 0.003 NR-AhR 0.008
NR-Aromatase 0.005 NR-ER 0.077 NR-ER-LBD 0.01
NR-PPAR-gamma 0.004 SR-ARE 0.038 SR-ATAD5 0.004
SR-HSE 0.228 SR-MMP 0.016
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01708 Anti-Neutrophil Cytoplasmic Antibody-Associated Vasculitis 1.0440812693e-02
TCMD06728 Diabetes, Autoimmune 1.0599629226e-02
TCMD16282 Neoplasms 1.2330400809e-02
TCMD00941 Adult T-Cell Lymphoma/Leukemia 1.3038599679e-02
TCMD05142 Coffin-Siris syndrome 1.3924618367e-03
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