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Basic Information
Basic Information
Structure Compound Image
ID TCMI33945
Ingredient name Soyasaponin V
Formula C48H78O19
PubChem CID 15608234
InChIKey WFRQIKSNAYYUJZ-UHFFFAOYSA-N
IUPAC name 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Canonical SMILES CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Isomeric SMILES CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 959.1 Volume 932.053 Density 1.028
nHA 19 nHD 12 nRot 10
nRing 8 MaxRing 22 nHet 19
Eye Irritation 0.009 fChar 0 nRig 45
Flexibility 0.222 Stereo Centers 25 TPSA 315.21
logS -3.0 logP logD 1.0
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) 959.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 19 Yes
Number of Hydrogen Bond Donors (NumHDonors) 12 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.099
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.063 H-HT 0.169 DILI 0.038
AMES 0.088 Rat Oral Acute Toxicity 0.164 FDAMDD 0.049
Skin Sensitization 0.269 Carcinogencity 0.022 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.922 Bioconcentration Factors 0.616
IGC50 4.261 LC50FM LC50DM 5.719
NR-AR 0.733 NR-AR-LBD 0.841 NR-AhR 0.002
NR-Aromatase 0.706 NR-ER 0.67 NR-ER-LBD 0.382
NR-PPAR-gamma 0.027 SR-ARE 0.199 SR-ATAD5 0.753
SR-HSE 0.003 SR-MMP 0.329
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17632 Osteoporotic Fractures 1.0008862143e-06
TCMD23245 Tongue Neoplasms 1.0013507223e-02
TCMD21862 Specific disorders of sleep of non-organic origin 1.0021781998e-05
TCMD18434 Periodontal Diseases 1.0032222345e-06
TCMD19862 Pulmonary edema of mountaineers 1.0036165999e-03
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