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Basic Information
Basic Information
Structure Compound Image
ID TCMI30000
Ingredient name [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
Formula C38H50O12
PubChem CID 12874819
InChIKey PWNMHYCRLXJKMN-QRBAKXOVSA-N
IUPAC name [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)OC(=O)C)OC(=O)C)C
Isomeric SMILES C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 698.33 Volume 704.776 Density 0.991
nHA 12 nHD 0 nRot 14
nRing 5 MaxRing 11 nHet 12
Eye Irritation 0.078 fChar 0 nRig 30
Flexibility 0.467 Stereo Centers 11 TPSA 153.87
logS -5.0 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) 698.33 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 14 Yes
Quantitative estimation of drug-likeness  :  0.141
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.149 H-HT 0.959 DILI 0.929
AMES 0.012 Rat Oral Acute Toxicity 0.416 FDAMDD 0.967
Skin Sensitization 0.106 Carcinogencity 0.014 Eye Corrosion 0.003
Eye Irritation 0.078 Respiratory Toxicity 0.927 Bioconcentration Factors 1.878
IGC50 5.398 LC50FM LC50DM 7.996
NR-AR 0.255 NR-AR-LBD 0.095 NR-AhR 0.178
NR-Aromatase 0.345 NR-ER 0.413 NR-ER-LBD 0.42
NR-PPAR-gamma 0.053 SR-ARE 0.713 SR-ATAD5 0.895
SR-HSE 0.788 SR-MMP 0.912
Basic Information
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Basic Information
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TCMD19593 Prostate cancer recurrent 1.0048914250e-04
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TCMD02864 Biliary Tract Cancer 1.0342789757e-03
TCMD10448 Hereditary Nonpolyposis Colorectal Cancer 1.0342789757e-03
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