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 TCMI26455
Ingredient name (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Formula C20H22O8
PubChem CID 101244631
InChIKey KWVJTSINNBSFRR-MEOJBEGTSA-N
IUPAC name (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Canonical SMILES CC1=C(C(=O)OC(C1)C2=CC(=O)OC2O)CC3C4(C(CCC=C4C(=O)O3)O)C
Isomeric SMILES CC1=C(C(=O)O[C@@H](C1)C2=CC(=O)OC2O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 390.13 Volume 374.753 Density 1.041
nHA 8 nHD 2 nRot 3
nRing 4 MaxRing 9 nHet 8
Eye Irritation 0.205 fChar 0 nRig 24
Flexibility 0.125 Stereo Centers 5 TPSA 119.36
logS -3.0 logP logD 1.0
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) 390.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.537
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.323 DILI 0.282
AMES 0.977 Rat Oral Acute Toxicity 0.995 FDAMDD 0.994
Skin Sensitization 0.921 Carcinogencity 0.794 Eye Corrosion 0.177
Eye Irritation 0.205 Respiratory Toxicity 0.92 Bioconcentration Factors 0.604
IGC50 3.567 LC50FM LC50DM 7.027
NR-AR 0.812 NR-AR-LBD 0.977 NR-AhR 0.15
NR-Aromatase 0.881 NR-ER 0.349 NR-ER-LBD 0.719
NR-PPAR-gamma 0.957 SR-ARE 0.913 SR-ATAD5 0.826
SR-HSE 0.836 SR-MMP 0.864
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11522 Idiopathic Membranous Glomerulonephritis 1.5157557109e-04
TCMD08028 Epithelial hyperplasia of skin 1.5549688267e-04
TCMD19628 Prostatic Neoplasms 1.5826970915e-02
TCMD09236 Gas Gangrene 1.7808118787e-05
TCMD08389 Factor V Leiden mutation 1.8006728937e-04
  • «
  • 1
  • 2
  • 3
  • 4
  • 5
  • …
  • 16
  • »
BACK