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Basic Information
Basic Information
Structure Compound Image
ID TCMI01339
Ingredient name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
Formula C39H66O14
PubChem CID 66879795
InChIKey DJKIYSUAUHFEBC-BZDNIGORSA-N
IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
Isomeric SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 758.943 Volume 746.268 Density 1.016
nHA 14 nHD 9 nRot 10
nRing 7 MaxRing 20 nHet 14
Eye Irritation 0.013 fChar 0 nRig 36
Flexibility 0.278 Stereo Centers 22 TPSA 228.22
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) 758.943 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.138
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.797 H-HT 0.159 DILI 0.022
AMES 0.116 Rat Oral Acute Toxicity 0.042 FDAMDD 0.024
Skin Sensitization 0.962 Carcinogencity 0.237 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.974 Bioconcentration Factors 0.75
IGC50 3.576 LC50FM LC50DM 3.132
NR-AR 0.722 NR-AR-LBD 0.817 NR-AhR 0
NR-Aromatase 0.523 NR-ER 0.758 NR-ER-LBD 0.399
NR-PPAR-gamma 0.054 SR-ARE 0.269 SR-ATAD5 0.442
SR-HSE 0.012 SR-MMP 0.73
Basic Information
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