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Basic Information
Basic Information
Structure Compound Image
ID TCMI19624
Ingredient name (15S,17R)-1alpha,3alpha-Bis(acetoxy)-7alpha-[(E)-2-methyl-2-butenoyloxy]-15-methoxy-6alpha,4alpha-(epoxymethano)-12,13-seco-4-demethylmeliacan-13-en-12-oic acid methyl ester
Formula C37H50O11
PubChem CID 101266435
InChIKey MSOGCLLYGZKBRH-SQYBHLNFSA-N
IUPAC name [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
Canonical SMILES CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
Isomeric SMILES C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 670.8 Volume 681.326 Density 0.984
nHA 11 nHD 0 nRot 13
nRing 5 MaxRing 11 nHet 11
Eye Irritation 0.04 fChar 0 nRig 29
Flexibility 0.448 Stereo Centers 11 TPSA 136.8
logS -5.0 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) 670.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.143
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.402 H-HT 0.876 DILI 0.899
AMES 0.015 Rat Oral Acute Toxicity 0.681 FDAMDD 0.979
Skin Sensitization 0.123 Carcinogencity 0.012 Eye Corrosion 0.003
Eye Irritation 0.04 Respiratory Toxicity 0.944 Bioconcentration Factors 1.735
IGC50 5.224 LC50FM LC50DM 7.86
NR-AR 0.636 NR-AR-LBD 0.278 NR-AhR 0.187
NR-Aromatase 0.652 NR-ER 0.32 NR-ER-LBD 0.298
NR-PPAR-gamma 0.075 SR-ARE 0.573 SR-ATAD5 0.877
SR-HSE 0.669 SR-MMP 0.82
Basic Information
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