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Basic Information
Basic Information
Structure Compound Image
ID TCMI02255
Ingredient name (2R,3R,4S,5S,6R)-2-[[(3R,4aR,4bR,7S,10aR)-7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C26H44O8
PubChem CID 101353097
InChIKey OUBLDTYGJJOKQM-DHUPIAEJSA-N
IUPAC name (2R,3R,4S,5S,6R)-2-[[(3R,4aR,4bR,7S,10aR)-7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1(CC(CC2(C1CCC3=CC(CCC32)(C)C(CO)O)C)OC4C(C(C(C(O4)CO)O)O)O)C
Isomeric SMILES C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C(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 5
nRing 4 MaxRing 14 nHet 8
Eye Irritation 0.013 fChar 0 nRig 22
Flexibility 0.227 Stereo Centers 11 TPSA 139.84
logS -3.0 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) 484.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.252
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.207 DILI 0.057
AMES 0.402 Rat Oral Acute Toxicity 0.119 FDAMDD 0.944
Skin Sensitization 0.087 Carcinogencity 0.081 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.875 Bioconcentration Factors 0.585
IGC50 3.742 LC50FM LC50DM 5.063
NR-AR 0.763 NR-AR-LBD 0.109 NR-AhR 0.002
NR-Aromatase 0.392 NR-ER 0.153 NR-ER-LBD 0.04
NR-PPAR-gamma 0.025 SR-ARE 0.421 SR-ATAD5 0.095
SR-HSE 0.024 SR-MMP 0.797
Basic Information
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