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Basic Information
Basic Information
Structure Compound Image
ID TCMI01270
Ingredient name (23E)-coumaroylhederagenin
Formula C39H54O6
PubChem CID 21599995
InChIKey APFPLZLTXJYXMM-WWQZRTGHSA-N
IUPAC name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
Isomeric SMILES C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 618.39 Volume 666.047 Density 0.928
nHA 6 nHD 3 nRot 6
nRing 6 MaxRing 22 nHet 6
Eye Irritation 0.524 fChar 0 nRig 35
Flexibility 0.171 Stereo Centers 9 TPSA 104.06
logS -4.0 logP logD 5.0
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) 618.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.175
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.104 H-HT 0.159 DILI 0.028
AMES 0.004 Rat Oral Acute Toxicity 0.284 FDAMDD 0.965
Skin Sensitization 0.747 Carcinogencity 0.183 Eye Corrosion 0.018
Eye Irritation 0.524 Respiratory Toxicity 0.965 Bioconcentration Factors 1.259
IGC50 5.547 LC50FM LC50DM 6.427
NR-AR 0.689 NR-AR-LBD 0.988 NR-AhR 0.016
NR-Aromatase 0.723 NR-ER 0.981 NR-ER-LBD 0.952
NR-PPAR-gamma 0.983 SR-ARE 0.941 SR-ATAD5 0.979
SR-HSE 0.688 SR-MMP 0.981
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22824 T-Cell Lymphoma 1.0656894465e-02
TCMD17099 Obesity 1.0685601440e-02
TCMD22214 Squamous cell carcinoma of the head and neck 1.0710952057e-02
TCMD14684 Meningococcal Infections 1.1185768221e-03
TCMD16982 NONAKA MYOPATHY 1.1185768221e-03
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