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Basic Information
Basic Information
Structure Compound Image
ID TCMI02223
Ingredient name (5beta,9beta,10alpha,13S,15R)-18-(beta-D-Glucopyranosyloxy)pimara-8(14)-ene-15,16-diol
Formula C26H44O8
PubChem CID 21575978
InChIKey BINZUKMAXBYQAN-SHNINHJWSA-N
IUPAC name (2R,3R,4S,5S,6R)-2-[[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1(CCC2C(=C1)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O
Isomeric SMILES C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 484.6 Volume 491.712 Density 0.985
nHA 8 nHD 6 nRot 6
nRing 4 MaxRing 14 nHet 8
Eye Irritation 0.016 fChar 0 nRig 22
Flexibility 0.273 Stereo Centers 11 TPSA 139.84
logS -3.0 logP logD 2.0
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) 484.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.308
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.237 DILI 0.027
AMES 0.159 Rat Oral Acute Toxicity 0.394 FDAMDD 0.098
Skin Sensitization 0.359 Carcinogencity 0.544 Eye Corrosion 0.003
Eye Irritation 0.016 Respiratory Toxicity 0.968 Bioconcentration Factors 0.668
IGC50 3.01 LC50FM LC50DM 4.307
NR-AR 0.714 NR-AR-LBD 0.586 NR-AhR 0.001
NR-Aromatase 0.509 NR-ER 0.348 NR-ER-LBD 0.239
NR-PPAR-gamma 0.007 SR-ARE 0.228 SR-ATAD5 0.197
SR-HSE 0.028 SR-MMP 0.462
Basic Information
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