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Basic Information
Basic Information
Structure Compound Image
ID TCMI28691
Ingredient name methyl 10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Formula C43H70O16
PubChem CID 11968760
InChIKey GDWJRZYSSFYSSR-LSESDADRSA-N
IUPAC name methyl 10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILES C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C(=O)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 858.5 Volume 847.692 Density 1.013
nHA 16 nHD 10 nRot 10
nRing 7 MaxRing 22 nHet 16
Eye Irritation 0.011 fChar 0 nRig 39
Flexibility 0.256 Stereo Centers 22 TPSA 265.52
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) 858.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 10 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.139
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.465 H-HT 0.227 DILI 0.023
AMES 0.082 Rat Oral Acute Toxicity 0.123 FDAMDD 0.813
Skin Sensitization 0.922 Carcinogencity 0.053 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.971 Bioconcentration Factors 0.864
IGC50 4.56 LC50FM LC50DM 5.72
NR-AR 0.829 NR-AR-LBD 0.765 NR-AhR 0.001
NR-Aromatase 0.821 NR-ER 0.458 NR-ER-LBD 0.461
NR-PPAR-gamma 0.025 SR-ARE 0.224 SR-ATAD5 0.911
SR-HSE 0.028 SR-MMP 0.845
Basic Information
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Basic Information
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