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Basic Information
Basic Information
Structure Compound Image
ID TCMI01504
Ingredient name 3beta,7-Dihydroxy-2alpha-(4-hydroxy-3-prenylphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula C20H20O5
PubChem CID 21721867
InChIKey SLEWMHCSJWMRAU-VQTJNVASSA-N
IUPAC name (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Canonical SMILES CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)C
Isomeric SMILES CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 340.375 Volume 351.666 Density 0.967
nHA 5 nHD 3 nRot 3
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.575 fChar 0 nRig 19
Flexibility 0.158 Stereo Centers 2 TPSA 86.99
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) 340.375 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.747
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.029 H-HT 0.549 DILI 0.706
AMES 0.192 Rat Oral Acute Toxicity 0.111 FDAMDD 0.219
Skin Sensitization 0.342 Carcinogencity 0.098 Eye Corrosion 0.003
Eye Irritation 0.575 Respiratory Toxicity 0.092 Bioconcentration Factors 1.404
IGC50 5.148 LC50FM LC50DM 6.949
NR-AR 0.034 NR-AR-LBD 0.012 NR-AhR 0.884
NR-Aromatase 0.188 NR-ER 0.518 NR-ER-LBD 0.013
NR-PPAR-gamma 0.055 SR-ARE 0.372 SR-ATAD5 0.141
SR-HSE 0.78 SR-MMP 0.863
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09347 Gastrointestinal tract vascular insufficiency 1.0138591721e-02
TCMD20762 Rhinovirus infection 1.0507993249e-02
TCMD06762 Diabetic wound 1.0726850443e-02
TCMD21352 Severe Aplastic Anemia 1.0726850443e-02
TCMD01043 Agnosia for Pain 1.0794122703e-02
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