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Basic Information
Basic Information
Structure Compound Image
ID TCMI25949
Ingredient name isocorydine
Formula C20H23NO4
PubChem CID 10143
InChIKey QELDJEKNFOQJOY-ZDUSSCGKSA-N
IUPAC name (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
Canonical SMILES CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
Isomeric SMILES CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 341.4 Volume 350.589 Density 0.973
nHA 5 nHD 1 nRot 3
nRing 4 MaxRing 16 nHet 5
Eye Irritation 0.011 fChar 0 nRig 20
Flexibility 0.15 Stereo Centers 1 TPSA 51.16
logS -2.0 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) 341.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.929
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.399 H-HT 0.181 DILI 0.593
AMES 0.436 Rat Oral Acute Toxicity 0.859 FDAMDD 0.931
Skin Sensitization 0.444 Carcinogencity 0.063 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.932 Bioconcentration Factors 1.632
IGC50 4.34 LC50FM LC50DM 7.074
NR-AR 0.351 NR-AR-LBD 0.073 NR-AhR 0.891
NR-Aromatase 0.37 NR-ER 0.177 NR-ER-LBD 0.043
NR-PPAR-gamma 0.018 SR-ARE 0.683 SR-ATAD5 0.129
SR-HSE 0.161 SR-MMP 0.699
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21441 Shellfish Poisoning 1.0047612298e-03
TCMD23175 Thyroid Neoplasm 1.0056081770e-02
TCMD16306 Nephritis, Interstitial 1.0115845713e-02
TCMD16282 Neoplasms 1.0167323818e-02
TCMD16360 Nephrotic Syndrome 1.0200524882e-03
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