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Basic Information
Basic Information
Structure Compound Image
ID TCMI17718
Ingredient name Baccatin III
Formula C31H38O11
PubChem CID 65366
InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N
IUPAC name [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Canonical SMILES CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Isomeric SMILES CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 586.6 Volume 577.551 Density 1.015
nHA 11 nHD 3 nRot 7
nRing 5 MaxRing 16 nHet 11
Eye Irritation 0.01 fChar 0 nRig 30
Flexibility 0.233 Stereo Centers 9 TPSA 165.89
logS -4.0 logP logD 2.0
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) 586.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.267
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.503 H-HT 0.979 DILI 0.95
AMES 0.753 Rat Oral Acute Toxicity 0.94 FDAMDD 0.971
Skin Sensitization 0.491 Carcinogencity 0.256 Eye Corrosion 0.004
Eye Irritation 0.01 Respiratory Toxicity 0.987 Bioconcentration Factors 0.502
IGC50 3.58 LC50FM LC50DM 7.648
NR-AR 0.726 NR-AR-LBD 0.968 NR-AhR 0.028
NR-Aromatase 0.898 NR-ER 0.463 NR-ER-LBD 0.098
NR-PPAR-gamma 0.611 SR-ARE 0.714 SR-ATAD5 0.884
SR-HSE 0.223 SR-MMP 0.987
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD05082 Clumsiness - motor delay 1.1996998724e-02
TCMD20788 Right Ventricular Hypertrophy 1.6187572681e-02
TCMD01441 Amyotrophic Lateral Sclerosis, Sporadic 1.8418801741e-02
TCMD21787 solid tumour/cancer 2.2430835469e-02
TCMD09428 Generalized seizures 2.8537839899e-02
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