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Basic Information
Basic Information
Structure Compound Image
ID TCMI12228
Ingredient name 4alpha,14alpha,24-Trimethylcholesta-8,24-dienol
Formula C30H50O
PubChem CID 129716078
InChIKey MMWJMNAYRAMIIT-APNUNJJNSA-N
IUPAC name (6R)-2,3-dimethyl-6-[(4R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-1-ol
Canonical SMILES CC1CCCC2(C1CCC3=C2CCC4(C3(CCC4C(C)CCC(=C(C)CO)C)C)C)C
Isomeric SMILES C[C@@H]1CCC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C(C)CO)C)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 426.7 Volume 496.727 Density 0.858
nHA 1 nHD 1 nRot 4
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.596 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 8 TPSA 20.23
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) 426.7 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) 4 Yes
Quantitative estimation of drug-likeness  :  0.447
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.138 H-HT 0.115 DILI 0.331
AMES 0.003 Rat Oral Acute Toxicity 0.016 FDAMDD 0.039
Skin Sensitization 0.838 Carcinogencity 0.017 Eye Corrosion 0.688
Eye Irritation 0.596 Respiratory Toxicity 0.12 Bioconcentration Factors 2.135
IGC50 5.132 LC50FM LC50DM 6.171
NR-AR 0.469 NR-AR-LBD 0.12 NR-AhR 0.002
NR-Aromatase 0.276 NR-ER 0.115 NR-ER-LBD 0.242
NR-PPAR-gamma 0.024 SR-ARE 0.071 SR-ATAD5 0.005
SR-HSE 0.383 SR-MMP 0.437
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06818 Diarrhoea predominant irritable bowel syndrome 1.0001565123e-03
TCMD16607 Neuroectodermal Tumor, Melanotic 1.0001565123e-03
TCMD21775 Soft Tissue Injuries 1.0001565123e-03
TCMD19013 Polycythemia 1.0004173196e-02
TCMD07610 Endometrial Endometrioid Adenocarcinoma 1.0004606100e-05
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