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Basic Information
Basic Information
Structure Compound Image
ID TCMI00183
Ingredient name (+)-Corydaline
Formula C22H27NO4
PubChem CID 326549
InChIKey VRSRXLJTYQVOHC-UHFFFAOYSA-N
IUPAC name 2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Canonical SMILES CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Isomeric SMILES CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 369.5 Volume 385.181 Density 0.958
nHA 5 nHD 0 nRot 4
nRing 4 MaxRing 18 nHet 5
Eye Irritation 0.017 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 2 TPSA 40.16
logS -3.0 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) 369.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.816
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.185 H-HT 0.101 DILI 0.815
AMES 0.187 Rat Oral Acute Toxicity 0.436 FDAMDD 0.89
Skin Sensitization 0.125 Carcinogencity 0.088 Eye Corrosion 0.003
Eye Irritation 0.017 Respiratory Toxicity 0.926 Bioconcentration Factors 2.631
IGC50 4.308 LC50FM LC50DM 6.932
NR-AR 0.352 NR-AR-LBD 0.014 NR-AhR 0.674
NR-Aromatase 0.658 NR-ER 0.056 NR-ER-LBD 0.177
NR-PPAR-gamma 0.006 SR-ARE 0.253 SR-ATAD5 0.057
SR-HSE 0.014 SR-MMP 0.284
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17598 Osteomalacia 1.0048466399e-03
TCMD06444 depression 1.0080336142e-07
TCMD06652 Developmental Coordination Disorder 1.0083288635e-03
TCMD18617 Pervasive Development Disorder 1.0094665943e-04
TCMD08766 Fetal Malnutrition 1.0105893205e-04
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