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Basic Information
Basic Information
Structure Compound Image
ID TCMI35500
Ingredient name o-Cinnamoyltaxicin-i triacetate
Formula C35H42O10
PubChem CID 5315909
InChIKey VBLNERPSGWCFQJ-NINUBRFRSA-N
IUPAC name [(1S,2S,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Canonical SMILES CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Isomeric SMILES CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 622.7 Volume 638.591 Density 0.974
nHA 10 nHD 1 nRot 10
nRing 4 MaxRing 14 nHet 10
Eye Irritation 0.013 fChar 0 nRig 30
Flexibility 0.333 Stereo Centers 7 TPSA 142.5
logS -5.0 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) 622.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.209
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.834 DILI 0.934
AMES 0.099 Rat Oral Acute Toxicity 0.817 FDAMDD 0.439
Skin Sensitization 0.223 Carcinogencity 0.265 Eye Corrosion 0.008
Eye Irritation 0.013 Respiratory Toxicity 0.978 Bioconcentration Factors 1.146
IGC50 4.596 LC50FM LC50DM 7.045
NR-AR 0.761 NR-AR-LBD 0.983 NR-AhR 0.052
NR-Aromatase 0.879 NR-ER 0.542 NR-ER-LBD 0.757
NR-PPAR-gamma 0.807 SR-ARE 0.867 SR-ATAD5 0.989
SR-HSE 0.78 SR-MMP 0.973
Basic Information
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