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Basic Information
Basic Information
Structure Compound Image
ID TCMI19265
Ingredient name Cepharadione B
Formula C19H15NO4
PubChem CID 189151
InChIKey AFKGBLKLNRDQFN-UHFFFAOYSA-N
IUPAC name 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Canonical SMILES CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
Isomeric SMILES CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 321.3 Volume 325.384 Density 0.987
nHA 5 nHD 0 nRot 2
nRing 4 MaxRing 16 nHet 5
Eye Irritation 0.587 fChar 0 nRig 22
Flexibility 0.091 Stereo Centers 0 TPSA 55.84
logS -7.0 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) 321.3 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  :  0.537
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.189 DILI 0.914
AMES 0.809 Rat Oral Acute Toxicity 0.172 FDAMDD 0.534
Skin Sensitization 0.659 Carcinogencity 0.714 Eye Corrosion 0.006
Eye Irritation 0.587 Respiratory Toxicity 0.285 Bioconcentration Factors 2.39
IGC50 4.635 LC50FM LC50DM 6.164
NR-AR 0.024 NR-AR-LBD 0.787 NR-AhR 0.985
NR-Aromatase 0.815 NR-ER 0.471 NR-ER-LBD 0.619
NR-PPAR-gamma 0.876 SR-ARE 0.933 SR-ATAD5 0.82
SR-HSE 0.775 SR-MMP 0.949
Basic Information
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Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD12080 Influenza A 1.0030996636e-02
TCMD04889 Chronic rhinosinusitis with nasal polyps 1.0098529877e-03
TCMD10795 Hurthle Cell Tumor 1.0098529877e-03
TCMD14210 Malignant neoplasm of urinary bladder 1.0158081142e-03
TCMD08579 Familial Periodic Paralysis 1.0841722866e-04
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