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Basic Information
Basic Information
Structure Compound Image
ID TCMI12674
Ingredient name 5-Deacetyl-1-hydroxybaccatin I
Formula C30H42O13
PubChem CID 14707724
InChIKey KLIDFAOXPCGARX-RRHJOLCQSA-N
IUPAC name [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
Canonical SMILES CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Isomeric SMILES CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 610.6 Volume 591.664 Density 1.031
nHA 13 nHD 2 nRot 10
nRing 4 MaxRing 14 nHet 13
Eye Irritation 0.009 fChar 0 nRig 25
Flexibility 0.4 Stereo Centers 10 TPSA 184.49
logS -4.0 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) 610.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.197
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.116 H-HT 0.901 DILI 0.913
AMES 0.103 Rat Oral Acute Toxicity 0.92 FDAMDD 0.947
Skin Sensitization 0.307 Carcinogencity 0.098 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.981 Bioconcentration Factors 1.228
IGC50 4.888 LC50FM LC50DM 8.027
NR-AR 0.781 NR-AR-LBD 0.859 NR-AhR 0.007
NR-Aromatase 0.243 NR-ER 0.244 NR-ER-LBD 0.572
NR-PPAR-gamma 0.097 SR-ARE 0.355 SR-ATAD5 0.904
SR-HSE 0.299 SR-MMP 0.975
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09935 Haemophilus influenzae Type b Infection 1.4241787454e-07
TCMD09934 Haemophilus Infections 4.3456150193e-02
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