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Basic Information
Basic Information
Structure Compound Image
ID TCMI30704
Ingredient name oxysophocarpine
Formula C15H22N2O2
PubChem CID 24721085
InChIKey QMGGMESMCJCABO-JARXUMMXSA-N
IUPAC name (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
Canonical SMILES C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]
Isomeric SMILES C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[O-]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 262.35 Volume 268.071 Density 0.978
nHA 4 nHD 0 nRot 0
nRing 4 MaxRing 16 nHet 4
Eye Irritation 0.32 fChar 0 nRig 21
Flexibility 0 Stereo Centers 5 TPSA 43.37
logS 0.0 logP logD 1.0
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) 262.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.492
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.775 DILI 0.142
AMES 0.015 Rat Oral Acute Toxicity 0.477 FDAMDD 0.667
Skin Sensitization 0.918 Carcinogencity 0.865 Eye Corrosion 0.793
Eye Irritation 0.32 Respiratory Toxicity 0.944 Bioconcentration Factors 0.4
IGC50 2.227 LC50FM LC50DM 3.458
NR-AR 0.002 NR-AR-LBD 0.006 NR-AhR 0.01
NR-Aromatase 0.004 NR-ER 0.516 NR-ER-LBD 0.008
NR-PPAR-gamma 0.006 SR-ARE 0.381 SR-ATAD5 0.004
SR-HSE 0.016 SR-MMP 0.008
Basic Information
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