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Basic Information
Basic Information
Structure Compound Image
ID TCMI01094
Ingredient name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
Formula C21H36O11
PubChem CID 10885097
InChIKey ALVMZPOEMHZVLK-HVONQYIJSA-N
IUPAC name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
Canonical SMILES CC(=C)C1CCC(C(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)O
Isomeric SMILES CC(=C)[C@@H]1CC[C@]([C@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 464.5 Volume 440.159 Density 1.055
nHA 11 nHD 7 nRot 7
nRing 3 MaxRing 6 nHet 11
Eye Irritation 0.04 fChar 0 nRig 18
Flexibility 0.389 Stereo Centers 11 TPSA 178.53
logS -2.0 logP logD 0.0
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) 464.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.203
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.109 H-HT 0.144 DILI 0.028
AMES 0.309 Rat Oral Acute Toxicity 0.388 FDAMDD 0.062
Skin Sensitization 0.699 Carcinogencity 0.081 Eye Corrosion 0.003
Eye Irritation 0.04 Respiratory Toxicity 0.653 Bioconcentration Factors 0.421
IGC50 2.306 LC50FM LC50DM 3.926
NR-AR 0.689 NR-AR-LBD 0.493 NR-AhR 0.004
NR-Aromatase 0.66 NR-ER 0.366 NR-ER-LBD 0.014
NR-PPAR-gamma 0.009 SR-ARE 0.131 SR-ATAD5 0.137
SR-HSE 0.008 SR-MMP 0.088
Basic Information
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