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Basic Information
Basic Information
Structure Compound Image
ID TCMI01248
Ingredient name (20S,23S,24R)-23-Acetoxy-20,25-epoxy-3beta-[(2-O-beta-D-xylopyranosyl-beta-D-xylopyranosyl)oxy]dammarane-12beta,24-diol
Formula C42H70O14
PubChem CID 21579928
InChIKey FNXYRVWTRCZIIF-ONJGLDPUSA-N
IUPAC name [(3R,4S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
Canonical SMILES CC(=O)OC1CC(OC(C1O)(C)C)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C
Isomeric SMILES CC(=O)O[C@H]1C[C@@](OC([C@@H]1O)(C)C)(C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 799.0 Volume 795.519 Density 1.004
nHA 14 nHD 7 nRot 7
nRing 7 MaxRing 17 nHet 14
Eye Irritation 0.01 fChar 0 nRig 39
Flexibility 0.179 Stereo Centers 20 TPSA 214.06
logS -4.0 logP logD 4.0
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) 799.0 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.152
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.41 H-HT 0.265 DILI 0.034
AMES 0.044 Rat Oral Acute Toxicity 0.084 FDAMDD 0.332
Skin Sensitization 0.427 Carcinogencity 0.013 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.964 Bioconcentration Factors 1.482
IGC50 5.246 LC50FM LC50DM 6.667
NR-AR 0.43 NR-AR-LBD 0.216 NR-AhR 0.007
NR-Aromatase 0.666 NR-ER 0.331 NR-ER-LBD 0.359
NR-PPAR-gamma 0.103 SR-ARE 0.031 SR-ATAD5 0.478
SR-HSE 0.025 SR-MMP 0.881
Basic Information
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