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Basic Information
Basic Information
Structure Compound Image
ID TCMI32119
Ingredient name psi-Taraxasterol
Formula C30H50O
PubChem CID 5270605
InChIKey NGFFRJBGMSPDMS-ZJJHUPNDSA-N
IUPAC name (3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
Canonical SMILES CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C
Isomeric SMILES C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 426.729 Volume 490.807 Density 0.869
nHA 1 nHD 1 nRot 0
nRing 5 MaxRing 22 nHet 1
Eye Irritation 0.33 fChar 0 nRig 26
Flexibility 0 Stereo Centers 10 TPSA 20.23
logS -6.0 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) 426.729 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.389
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.132 H-HT 0.16 DILI 0.012
AMES 0.001 Rat Oral Acute Toxicity 0.199 FDAMDD 0.954
Skin Sensitization 0.834 Carcinogencity 0.013 Eye Corrosion 0.896
Eye Irritation 0.33 Respiratory Toxicity 0.8 Bioconcentration Factors 3.44
IGC50 5.59 LC50FM LC50DM 6.94
NR-AR 0.024 NR-AR-LBD 0.125 NR-AhR 0.004
NR-Aromatase 0.066 NR-ER 0.298 NR-ER-LBD 0.364
NR-PPAR-gamma 0.021 SR-ARE 0.05 SR-ATAD5 0.015
SR-HSE 0.04 SR-MMP 0.716
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08880 Fistula 1.0047612298e-03
TCMD01042 Agnosia 1.0070053419e-04
TCMD01151 Alcoholic Liver Diseases 1.0133932978e-02
TCMD20492 Restrictive cardiomyopathy 1.0133932978e-02
TCMD17748 Ovarian Failure, Premature 1.0142054659e-04
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