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Basic Information
Basic Information
Structure Compound Image
ID TCMI05368
Ingredient name (3S,5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C30H50O
PubChem CID 11539168
InChIKey CAHGCLMLTWQZNJ-PUXRVUTHSA-N
IUPAC name (3S,5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Isomeric SMILES C[C@H](CCC=C(C)C)[C@H]1CC[C@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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 0.348 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 7 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 0.119 H-HT 0.293 DILI 0.031
AMES 0.001 Rat Oral Acute Toxicity 0.178 FDAMDD 0.9
Skin Sensitization 0.876 Carcinogencity 0.028 Eye Corrosion 0.393
Eye Irritation 0.348 Respiratory Toxicity 0.546 Bioconcentration Factors 2.881
IGC50 5.097 LC50FM LC50DM 6.586
NR-AR 0.618 NR-AR-LBD 0.427 NR-AhR 0.001
NR-Aromatase 0.646 NR-ER 0.158 NR-ER-LBD 0.604
NR-PPAR-gamma 0.339 SR-ARE 0.478 SR-ATAD5 0.024
SR-HSE 0.373 SR-MMP 0.866
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD16475 Neurodegenerative Disorders 1.0071206504e-06
TCMD14594 melanoma 1.0085185085e-02
TCMD18320 Pemphigus 1.0114747034e-02
TCMD19940 Pure Red-Cell Aplasia 1.0114747034e-02
TCMD03975 Central Diabetes Insipidus 1.0139126660e-02
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