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 TCMI00305
Ingredient name Obamegine
Formula C36H38N2O6
PubChem CID 441064
InChIKey XGEAUXVPBXUBKN-WUFINQPMSA-N
IUPAC name (1S,14R)-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol
Canonical SMILES CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC
Isomeric SMILES CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 594.7 Volume 614.414 Density 0.967
nHA 8 nHD 2 nRot 2
nRing 8 MaxRing 0 nHet 8
Eye Irritation 0.005 fChar 0 nRig 42
Flexibility 0.048 Stereo Centers 2 TPSA 83.86
logS -5.0 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) 594.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.27
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.944 H-HT 0.028 DILI 0.374
AMES 0.172 Rat Oral Acute Toxicity 0.375 FDAMDD 0.993
Skin Sensitization 0.919 Carcinogencity 0.05 Eye Corrosion 0.003
Eye Irritation 0.005 Respiratory Toxicity 0.327 Bioconcentration Factors 1.742
IGC50 5.532 LC50FM LC50DM 7.431
NR-AR 0.538 NR-AR-LBD 0.014 NR-AhR 0.655
NR-Aromatase 0.348 NR-ER 0.313 NR-ER-LBD 0.013
NR-PPAR-gamma 0.044 SR-ARE 0.655 SR-ATAD5 0.011
SR-HSE 0.025 SR-MMP 0.774
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12194 Intellectual Disability 1.0016072119e-06
TCMD04234 Cervical Adenoid Cystic Carcinoma 1.0024844254e-06
TCMD06689 Diabetes Insipidus, Nephrogenic 1.0035744068e-03
TCMD21612 Skin Diseases, Vascular 1.0068021028e-05
TCMD00649 Adenocarcinoma of lung (disorder) 1.0068732227e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 474
  • »
BACK