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Basic Information
Basic Information
Structure Compound Image
ID TCMI34569
Ingredient name Taxuspine W
Formula C26H36O9
PubChem CID 5321766
InChIKey ZUIZFJGNEDXNJD-MKSBNKCPSA-N
IUPAC name [(1E,3S,4R,6S,9R,11S,12S,14S)-3,12-diacetyloxy-9,14-dihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
Canonical SMILES CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)O)C)O
Isomeric SMILES CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 492.6 Volume 495.876 Density 0.993
nHA 9 nHD 2 nRot 6
nRing 3 MaxRing 14 nHet 9
Eye Irritation 0.014 fChar 0 nRig 22
Flexibility 0.273 Stereo Centers 7 TPSA 136.43
logS -3.0 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) 492.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.345
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.948 DILI 0.942
AMES 0.112 Rat Oral Acute Toxicity 0.985 FDAMDD 0.995
Skin Sensitization 0.402 Carcinogencity 0.102 Eye Corrosion 0.012
Eye Irritation 0.014 Respiratory Toxicity 0.982 Bioconcentration Factors 0.763
IGC50 4.79 LC50FM LC50DM 7.956
NR-AR 0.847 NR-AR-LBD 0.86 NR-AhR 0.013
NR-Aromatase 0.824 NR-ER 0.734 NR-ER-LBD 0.01
NR-PPAR-gamma 0.032 SR-ARE 0.645 SR-ATAD5 0.098
SR-HSE 0.156 SR-MMP 0.959
Basic Information
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