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Basic Information
Basic Information
Structure Compound Image
ID TCMI13942
Ingredient name [(1S,2S,3S,4R,6R,8S,11R,15R)-3,4,11-triacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
Formula C27H36O12
PubChem CID 132529426
InChIKey JFYCYHMLIDKLBN-YREKUHLYSA-N
IUPAC name [(1S,2S,3S,4R,6R,8S,11R,15R)-3,4,11-triacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
Canonical SMILES CC(=O)OC1CC(C(=C)C2C1C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
Isomeric SMILES CC(=O)O[C@@H]1C[C@@H](C(=C)C2C1[C@H]([C@@H]([C@]3([C@@]4(CO[C@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 552.6 Volume 530.986 Density 1.04
nHA 12 nHD 2 nRot 8
nRing 4 MaxRing 0 nHet 12
Eye Irritation 0.009 fChar 0 nRig 26
Flexibility 0.308 Stereo Centers 11 TPSA 171.96
logS -3.0 logP logD 1.0
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) 552.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.28
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.964 DILI 0.945
AMES 0.029 Rat Oral Acute Toxicity 0.77 FDAMDD 0.869
Skin Sensitization 0.046 Carcinogencity 0.205 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.848 Bioconcentration Factors 0.291
IGC50 3.503 LC50FM LC50DM 6.454
NR-AR 0.766 NR-AR-LBD 0.135 NR-AhR 0.006
NR-Aromatase 0.239 NR-ER 0.154 NR-ER-LBD 0.016
NR-PPAR-gamma 0.004 SR-ARE 0.073 SR-ATAD5 0.679
SR-HSE 0.042 SR-MMP 0.75
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD22137 Spondylocostal Dysostosis 1.0321959658e-05
TCMD12349 Intrahepatic Cholestasis of Pregnancy 1.0385869266e-04
TCMD00195 Acne 1.1174662527e-03
TCMD01742 Anxiety state 1.1557640861e-03
TCMD08671 Fatty Liver Disease 1.2100961292e-02
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