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Basic Information
Basic Information
Structure Compound Image
ID TCMI01311
Ingredient name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C39H64O15
PubChem CID 15689798
InChIKey ZQBVOZVNQXZYOU-SKZLBIRBSA-N
IUPAC name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,15S,16R,18R)-10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)O)C)C)OC1
Isomeric SMILES C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 772.926 Volume 746.502 Density 1.035
nHA 15 nHD 9 nRot 6
nRing 8 MaxRing 20 nHet 15
Eye Irritation 0.011 fChar 0 nRig 42
Flexibility 0.143 Stereo Centers 24 TPSA 237.45
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) 772.926 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.153
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.642 H-HT 0.226 DILI 0.047
AMES 0.105 Rat Oral Acute Toxicity 0.13 FDAMDD 0.046
Skin Sensitization 0.944 Carcinogencity 0.093 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.98 Bioconcentration Factors 0.956
IGC50 3.946 LC50FM LC50DM 5.016
NR-AR 0.631 NR-AR-LBD 0.422 NR-AhR 0.001
NR-Aromatase 0.698 NR-ER 0.641 NR-ER-LBD 0.524
NR-PPAR-gamma 0.071 SR-ARE 0.291 SR-ATAD5 0.716
SR-HSE 0.017 SR-MMP 0.72
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23094 Thymoma 1.0019777997e-02
TCMD01161 Alexia 1.0038867710e-02
TCMD14205 Malignant neoplasm of tongue 1.0045808115e-03
TCMD03666 Cardiomyopathies 1.0055243681e-04
TCMD17141 Occipital Horn Syndrome 1.0067551429e-02
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