Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI01220
Ingredient name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C42H70O13
PubChem CID 102527434
InChIKey JZGSAQYOKZSOSY-DKWDNTSHSA-N
IUPAC name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
Isomeric SMILES CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 783.009 Volume 792.649 Density 0.987
nHA 13 nHD 9 nRot 9
nRing 6 MaxRing 17 nHet 13
Eye Irritation 0.01 fChar 0 nRig 34
Flexibility 0.265 Stereo Centers 20 TPSA 218.99
logS -3.0 logP logD 4.0
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) 783.009 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.121
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.044 H-HT 0.238 DILI 0.009
AMES 0.064 Rat Oral Acute Toxicity 0.125 FDAMDD 0.251
Skin Sensitization 0.772 Carcinogencity 0.007 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.896 Bioconcentration Factors 1.927
IGC50 5.012 LC50FM LC50DM 6.738
NR-AR 0.382 NR-AR-LBD 0.044 NR-AhR 0.002
NR-Aromatase 0.545 NR-ER 0.311 NR-ER-LBD 0.331
NR-PPAR-gamma 0.017 SR-ARE 0.399 SR-ATAD5 0.333
SR-HSE 0.013 SR-MMP 0.861
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00776 Adrenal cortical hypofunction 1.0045351651e-03
TCMD01702 Anti-Basement Membrane Glomerulonephritis 1.0045351651e-03
TCMD11576 IIeocolitis 1.0045351651e-03
TCMD12400 Invasive Fungal Infections 1.0045351651e-03
TCMD18372 Periapical Granuloma 1.0045351651e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 542
  • »
BACK