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Basic Information
Basic Information
Structure Compound Image
ID TCMI15855
Ingredient name Taraxasterol acetate
Formula C32H52O2
PubChem CID 13889352
InChIKey SFEUTIOWNUGQMZ-ZHLOSDGBSA-N
IUPAC name [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
Canonical SMILES CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
Isomeric SMILES C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 468.4 Volume 531.553 Density 0.881
nHA 2 nHD 0 nRot 2
nRing 5 MaxRing 22 nHet 2
Eye Irritation 0.701 fChar 0 nRig 28
Flexibility 0.071 Stereo Centers 10 TPSA 26.3
logS -7.0 logP logD 6.0
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) 468.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.284
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.044 H-HT 0.114 DILI 0.431
AMES 0.001 Rat Oral Acute Toxicity 0.059 FDAMDD 0.677
Skin Sensitization 0.263 Carcinogencity 0.005 Eye Corrosion 0.951
Eye Irritation 0.701 Respiratory Toxicity 0.737 Bioconcentration Factors 3.141
IGC50 5.901 LC50FM LC50DM 6.813
NR-AR 0.188 NR-AR-LBD 0.388 NR-AhR 0.014
NR-Aromatase 0.019 NR-ER 0.264 NR-ER-LBD 0.202
NR-PPAR-gamma 0.024 SR-ARE 0.037 SR-ATAD5 0.036
SR-HSE 0.039 SR-MMP 0.167
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01822 Apparent mineralocorticoid excess 1.0910226460e-05
TCMD10877 Hyperandrogenism 1.1576085974e-02
TCMD09537 Glaucoma 1.1641287929e-02
TCMD18961 Pneumonitis 1.1742353756e-03
TCMD06470 Dermatitis, Allergic Contact 1.2191758445e-02
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