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Basic Information
Basic Information
Structure Compound Image
ID TCMI23387
Ingredient name [(1S,3S,13S,14S,17S,18S,19S,20R,21S,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Formula C36H43NO17
PubChem CID 101593065
InChIKey IMIAGCONYJPMDY-ZOSQRTJZSA-N
IUPAC name [(1S,3S,13S,14S,17S,18S,19S,20R,21S,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Canonical SMILES CC1C(C(=O)OC2C(C(C3(C(C(=O)C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Isomeric SMILES C[C@H]1[C@@H](C(=O)O[C@H]2[C@H]([C@H]([C@@]3([C@@H](C(=O)C4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)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) 761.7 Volume 719.859 Density 1.057
nHA 18 nHD 1 nRot 11
nRing 5 MaxRing 21 nHet 18
Eye Irritation 0.113 fChar 0 nRig 37
Flexibility 0.297 Stereo Centers 12 TPSA 243.52
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) 761.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 18 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.309
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.838 DILI 0.979
AMES 0.285 Rat Oral Acute Toxicity 0.594 FDAMDD 0.017
Skin Sensitization 0.726 Carcinogencity 0.18 Eye Corrosion 0.012
Eye Irritation 0.113 Respiratory Toxicity 0.949 Bioconcentration Factors 0.269
IGC50 4.897 LC50FM LC50DM 7.531
NR-AR 0.909 NR-AR-LBD 0.737 NR-AhR 0.001
NR-Aromatase 0.698 NR-ER 0.575 NR-ER-LBD 0.843
NR-PPAR-gamma 0.139 SR-ARE 0.052 SR-ATAD5 0.989
SR-HSE 0.034 SR-MMP 0.941
Basic Information
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