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Basic Information
Basic Information
Structure Compound Image
ID TCMI18528
Ingredient name 5-[(5R,8R,9R,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Formula C24H34O4
PubChem CID 137705150
InChIKey QEEBRPGZBVVINN-FRXUBUBWSA-N
IUPAC name 5-[(5R,8R,9R,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Canonical SMILES CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Isomeric SMILES C[C@]12CCC(C[C@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@]3(CCC4C5=COC(=O)C=C5)O)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 386.5 Volume 408.129 Density 0.946
nHA 4 nHD 2 nRot 1
nRing 5 MaxRing 17 nHet 4
Eye Irritation 0.023 fChar 0 nRig 27
Flexibility 0.037 Stereo Centers 8 TPSA 70.67
logS -4.0 logP logD 3.0
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) 386.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.757
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.23 H-HT 0.362 DILI 0.043
AMES 0.01 Rat Oral Acute Toxicity 0.924 FDAMDD 0.946
Skin Sensitization 0.415 Carcinogencity 0.504 Eye Corrosion 0.006
Eye Irritation 0.023 Respiratory Toxicity 0.969 Bioconcentration Factors 1.265
IGC50 4.096 LC50FM LC50DM 5.997
NR-AR 0.934 NR-AR-LBD 0.96 NR-AhR 0.001
NR-Aromatase 0.449 NR-ER 0.931 NR-ER-LBD 0.872
NR-PPAR-gamma 0.923 SR-ARE 0.631 SR-ATAD5 0.473
SR-HSE 0.219 SR-MMP 0.934
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01039 Aggressive Periodontitis 1.0016087957e-12
TCMD00320 Actinic keratosis 1.0028936050e-09
TCMD18193 Parotitis 1.0028936050e-09
TCMD06064 Cryptococcosis 1.0069885767e-04
TCMD07284 Dystonia Musculorum Deformans 1.0069885767e-04
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