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Basic Information
Basic Information
Structure Compound Image
ID TCMI05602
Ingredient name 12-benzoxydaphnetoxin
Formula C34H34O10
PubChem CID 73351913
InChIKey QKMXESBAFIKRAD-MGAVNPOISA-N
IUPAC name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
Canonical SMILES CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
Isomeric SMILES C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 602.6 Volume 589.706 Density 1.021
nHA 10 nHD 3 nRot 6
nRing 8 MaxRing 7 nHet 10
Eye Irritation 0.02 fChar 0 nRig 39
Flexibility 0.154 Stereo Centers 12 TPSA 144.28
logS -4.0 logP logD 3.0
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) 602.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.265
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.388 H-HT 0.979 DILI 0.963
AMES 0.431 Rat Oral Acute Toxicity 0.762 FDAMDD 0.984
Skin Sensitization 0.571 Carcinogencity 0.274 Eye Corrosion 0.003
Eye Irritation 0.02 Respiratory Toxicity 0.985 Bioconcentration Factors 0.668
IGC50 4.177 LC50FM LC50DM 7.592
NR-AR 0.012 NR-AR-LBD 0.877 NR-AhR 0.171
NR-Aromatase 0.903 NR-ER 0.789 NR-ER-LBD 0.018
NR-PPAR-gamma 0.373 SR-ARE 0.746 SR-ATAD5 0.853
SR-HSE 0.026 SR-MMP 0.958
Basic Information
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