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 TCMI14669
Ingredient name (6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Formula C41H48N2O8
PubChem CID 6713001
InChIKey ZCTJIMXXSXQXRI-XZWHSSHBSA-N
IUPAC name (6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Canonical SMILES CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Isomeric SMILES CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 696.8 Volume 718.474 Density 0.969
nHA 10 nHD 0 nRot 11
nRing 7 MaxRing 16 nHet 10
Eye Irritation 0.004 fChar 0 nRig 37
Flexibility 0.297 Stereo Centers 2 TPSA 80.32
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) 696.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.163
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.941 H-HT 0.046 DILI 0.922
AMES 0.055 Rat Oral Acute Toxicity 0.427 FDAMDD 0.989
Skin Sensitization 0.191 Carcinogencity 0.014 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.595 Bioconcentration Factors 1.203
IGC50 5.451 LC50FM LC50DM 7.784
NR-AR 0.77 NR-AR-LBD 0.03 NR-AhR 0.736
NR-Aromatase 0.443 NR-ER 0.129 NR-ER-LBD 0.026
NR-PPAR-gamma 0.002 SR-ARE 0.774 SR-ATAD5 0.612
SR-HSE 0.009 SR-MMP 0.821
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20011 Quadriplegia 1.0000277590e-02
TCMD13832 Lymphoma, T-Cell 1.0050327262e-02
TCMD09437 Genetic Diseases, Inborn 1.0100530774e-02
TCMD17974 Pancreatitis, chronic 1.0116464619e-03
TCMD07258 Dysthymic Disorder 1.0124905443e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 247
  • »
BACK