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Basic Information
Basic Information
Structure Compound Image
ID TCMI14948
Ingredient name Phellodenol B
Formula C11H10O4
PubChem CID 11745794
InChIKey SWKJRSKBKHLXMA-UHFFFAOYSA-N
IUPAC name 7-hydroxy-8-(2-hydroxyethyl)chromen-2-one
Canonical SMILES C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
Isomeric SMILES C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 206.19 Volume 203.678 Density 1.012
nHA 4 nHD 2 nRot 2
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.399 fChar 0 nRig 12
Flexibility 0.167 Stereo Centers 0 TPSA 70.67
logS -2.0 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) 206.19 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.72
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.794 DILI 0.839
AMES 0.123 Rat Oral Acute Toxicity 0.295 FDAMDD 0.025
Skin Sensitization 0.362 Carcinogencity 0.88 Eye Corrosion 0.045
Eye Irritation 0.399 Respiratory Toxicity 0.357 Bioconcentration Factors 0.573
IGC50 3.074 LC50FM LC50DM 3.89
NR-AR 0.025 NR-AR-LBD 0.008 NR-AhR 0.797
NR-Aromatase 0.521 NR-ER 0.138 NR-ER-LBD 0.029
NR-PPAR-gamma 0.359 SR-ARE 0.311 SR-ATAD5 0.076
SR-HSE 0.03 SR-MMP 0.118
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14070 Malignant Hyperthermia 1.0019248841e-08
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TCMD13944 Macular Edema 1.0056361380e-05
TCMD00777 Adrenal Cushing's syndrome 1.0059898431e-02
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