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Basic Information
Basic Information
Structure Compound Image
ID TCMI00592
Ingredient name (-)-Dicentrine
Formula C20H21NO4
PubChem CID 317843
InChIKey YJWBWQWUHVXPNC-CQSZACIVSA-N
IUPAC name (12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Canonical SMILES CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
Isomeric SMILES CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 339.4 Volume 342.033 Density 0.992
nHA 5 nHD 0 nRot 2
nRing 5 MaxRing 19 nHet 5
Eye Irritation 0.009 fChar 0 nRig 24
Flexibility 0.083 Stereo Centers 1 TPSA 40.16
logS -4.0 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) 339.4 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) 2 Yes
Quantitative estimation of drug-likeness  :  0.84
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.457 H-HT 0.215 DILI 0.524
AMES 0.49 Rat Oral Acute Toxicity 0.628 FDAMDD 0.963
Skin Sensitization 0.079 Carcinogencity 0.68 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.898 Bioconcentration Factors 2.694
IGC50 4.479 LC50FM LC50DM 6.904
NR-AR 0.056 NR-AR-LBD 0.036 NR-AhR 0.947
NR-Aromatase 0.117 NR-ER 0.128 NR-ER-LBD 0.006
NR-PPAR-gamma 0.005 SR-ARE 0.609 SR-ATAD5 0.06
SR-HSE 0.04 SR-MMP 0.63
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13966 MAJOR AFFECTIVE DISORDER 4 1.0003140713e-02
TCMD13967 MAJOR AFFECTIVE DISORDER 6 1.0003140713e-02
TCMD14144 Malignant neoplasm of esophagus 1.0030188891e-05
TCMD02971 Bleeding ulcer 1.0067745550e-04
TCMD01312 Alzheimer's Disease 1.0071519454e-04
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