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Basic Information
Basic Information
Structure Compound Image
ID TCMI31518
Ingredient name Pinnatin
Formula C18H12O4
PubChem CID 5320607
InChIKey QNWOJWLIFBMWKQ-UHFFFAOYSA-N
IUPAC name 4-methoxy-7-phenylfuro[3,2-g]chromen-5-one
Canonical SMILES COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Isomeric SMILES COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 292.07 Volume 297.091 Density 0.983
nHA 4 nHD 0 nRot 2
nRing 4 MaxRing 13 nHet 4
Eye Irritation 0.87 fChar 0 nRig 22
Flexibility 0.091 Stereo Centers 0 TPSA 52.58
logS -6.0 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) 292.07 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.555
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.204 H-HT 0.069 DILI 0.919
AMES 0.543 Rat Oral Acute Toxicity 0.43 FDAMDD 0.487
Skin Sensitization 0.516 Carcinogencity 0.665 Eye Corrosion 0.003
Eye Irritation 0.87 Respiratory Toxicity 0.793 Bioconcentration Factors 2.925
IGC50 4.552 LC50FM LC50DM 6.506
NR-AR 0.017 NR-AR-LBD 0.021 NR-AhR 0.968
NR-Aromatase 0.864 NR-ER 0.839 NR-ER-LBD 0.356
NR-PPAR-gamma 0.889 SR-ARE 0.915 SR-ATAD5 0.91
SR-HSE 0.646 SR-MMP 0.767
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03397 Bursitis 1.0024844254e-06
TCMD11520 Idiopathic intracranial hypertension with papilledema 1.0060691984e-02
TCMD19611 Prostate Phyllodes Tumor 1.0067592158e-06
TCMD10308 Hepatitis E 1.0078560545e-03
TCMD13299 Leukostasis 1.0132718596e-03
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