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Basic Information
Basic Information
Structure Compound Image
ID TCMI34452
Ingredient name taraxerone
Formula C30H48O
PubChem CID 92785
InChIKey DBCAVZSSFGIHQZ-YLAYQGCQSA-N
IUPAC name (4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
Isomeric SMILES C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 424.713 Volume 488.171 Density 0.869
nHA 1 nHD 0 nRot 0
nRing 5 MaxRing 22 nHet 1
Eye Irritation 0.112 fChar 0 nRig 27
Flexibility 0 Stereo Centers 7 TPSA 17.07
logS -5.0 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) 424.713 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.357
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.44 DILI 0.039
AMES 0.003 Rat Oral Acute Toxicity 0.122 FDAMDD 0.666
Skin Sensitization 0.038 Carcinogencity 0.188 Eye Corrosion 0.021
Eye Irritation 0.112 Respiratory Toxicity 0.968 Bioconcentration Factors 2.771
IGC50 4.861 LC50FM LC50DM 5.621
NR-AR 0.05 NR-AR-LBD 0.051 NR-AhR 0
NR-Aromatase 0.821 NR-ER 0.245 NR-ER-LBD 0.862
NR-PPAR-gamma 0.445 SR-ARE 0.249 SR-ATAD5 0.018
SR-HSE 0.057 SR-MMP 0.802
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11183 Hypervitaminosis a 1.0146536303e-02
TCMD20965 Scabies 1.0420422751e-02
TCMD14201 Malignant neoplasm of testis 1.0587391972e-02
TCMD13143 Leprosy, Borderline 1.0716182031e-03
TCMD01801 aplastic anaemia 1.1095414337e-02
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