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 TCMI00356
Ingredient name (+)-Samidin
Formula C21H22O7
PubChem CID 10158
InChIKey FNVCLGWRMXTDSM-UHFFFAOYSA-N
IUPAC name (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbut-2-enoate
Canonical SMILES CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
Isomeric SMILES CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 386.4 Volume 386.543 Density 0.999
nHA 7 nHD 0 nRot 5
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.018 fChar 0 nRig 20
Flexibility 0.25 Stereo Centers 2 TPSA 92.04
logS -4.0 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) 386.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.453
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.951 DILI 0.943
AMES 0.136 Rat Oral Acute Toxicity 0.123 FDAMDD 0.507
Skin Sensitization 0.214 Carcinogencity 0.795 Eye Corrosion 0.003
Eye Irritation 0.018 Respiratory Toxicity 0.097 Bioconcentration Factors 1.177
IGC50 4.016 LC50FM LC50DM 5.704
NR-AR 0.009 NR-AR-LBD 0.184 NR-AhR 0.575
NR-Aromatase 0.918 NR-ER 0.079 NR-ER-LBD 0.56
NR-PPAR-gamma 0.917 SR-ARE 0.163 SR-ATAD5 0.108
SR-HSE 0.703 SR-MMP 0.549
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10569 Hidradenitis Suppurativa 1.0082339910e-02
TCMD16657 Neuroleptic Malignant Syndrome 1.0085594303e-02
TCMD00145 Acanthamoeba Keratitis 1.0108657626e-03
TCMD04545 Cholestasis, progressive familial intrahepatic 3 1.0113393326e-02
TCMD08422 Fallopian Tube Neoplasms 1.0115469062e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 285
  • »
BACK