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Basic Information
Basic Information
Structure Compound Image
ID TCMI06432
Ingredient name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-hexadecanoyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Formula C47H73NO10
PubChem CID 100986276
InChIKey CNWTUSBZAWJZAB-ZSMAVKMRSA-N
IUPAC name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-hexadecanoyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 812.1 Volume 847.289 Density 0.958
nHA 11 nHD 2 nRot 24
nRing 7 MaxRing 6 nHet 11
Eye Irritation 0.006 fChar 0 nRig 32
Flexibility 0.75 Stereo Centers 14 TPSA 133.22
logS -4.0 logP logD 5.0
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) 812.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 24 Yes
Quantitative estimation of drug-likeness  :  0.095
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.982 H-HT 0.95 DILI 0.086
AMES 0.009 Rat Oral Acute Toxicity 0.323 FDAMDD 0.033
Skin Sensitization 0.258 Carcinogencity 0.004 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.944 Bioconcentration Factors 0.583
IGC50 5.871 LC50FM LC50DM 8.257
NR-AR 0.033 NR-AR-LBD 0.006 NR-AhR 0.251
NR-Aromatase 0.617 NR-ER 0.109 NR-ER-LBD 0.036
NR-PPAR-gamma 0.008 SR-ARE 0.151 SR-ATAD5 0.027
SR-HSE 0.038 SR-MMP 0.812
Basic Information
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