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Basic Information
Basic Information
Structure Compound Image
ID TCMI35886
Ingredient name [(1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
Formula C43H49NO18
PubChem CID 131676015
InChIKey ZOCKGJZEUVPPPI-XEZPNEKASA-N
IUPAC name [(1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
Canonical SMILES CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Isomeric SMILES C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 867.8 Volume 833.255 Density 1.041
nHA 19 nHD 1 nRot 14
nRing 6 MaxRing 22 nHet 19
Eye Irritation 0.03 fChar 0 nRig 44
Flexibility 0.318 Stereo Centers 12 TPSA 252.75
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) 867.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 19 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 14 Yes
Quantitative estimation of drug-likeness  :  0.295
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.073 H-HT 0.966 DILI 0.974
AMES 0.043 Rat Oral Acute Toxicity 0.324 FDAMDD 0.036
Skin Sensitization 0.466 Carcinogencity 0.101 Eye Corrosion 0.003
Eye Irritation 0.03 Respiratory Toxicity 0.038 Bioconcentration Factors 0.507
IGC50 4.557 LC50FM LC50DM 6.306
NR-AR 0.382 NR-AR-LBD 0.042 NR-AhR 0.005
NR-Aromatase 0.362 NR-ER 0.272 NR-ER-LBD 0.679
NR-PPAR-gamma 0.018 SR-ARE 0.056 SR-ATAD5 0.891
SR-HSE 0.621 SR-MMP 0.791
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21250 Seminoma 1.0091308143e-02
TCMD01982 Ascariasis 1.0138744469e-02
TCMD03402 Byssinosis 1.0138744469e-02
TCMD09155 Gagging 1.0138744469e-02
TCMD21674 Sleep Disorders, Intrinsic 1.0138744469e-02
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