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Basic Information
Basic Information
Structure Compound Image
ID TCMI35002
Ingredient name Toralactone
Formula C15H12O5
PubChem CID 5321980
InChIKey WEHXAEGTVPWKDY-UHFFFAOYSA-N
IUPAC name 9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
Canonical SMILES CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
Isomeric SMILES CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 272.25 Volume 267.823 Density 1.016
nHA 5 nHD 2 nRot 1
nRing 3 MaxRing 14 nHet 5
Eye Irritation 0.93 fChar 0 nRig 17
Flexibility 0.059 Stereo Centers 0 TPSA 79.9
logS -3.0 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) 272.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.666
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.154 DILI 0.951
AMES 0.364 Rat Oral Acute Toxicity 0.154 FDAMDD 0.866
Skin Sensitization 0.914 Carcinogencity 0.055 Eye Corrosion 0.025
Eye Irritation 0.93 Respiratory Toxicity 0.366 Bioconcentration Factors 1.036
IGC50 4.158 LC50FM LC50DM 5.908
NR-AR 0.029 NR-AR-LBD 0.231 NR-AhR 0.954
NR-Aromatase 0.26 NR-ER 0.39 NR-ER-LBD 0.382
NR-PPAR-gamma 0.972 SR-ARE 0.888 SR-ATAD5 0.639
SR-HSE 0.336 SR-MMP 0.885
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00966 Advanced breast cancer 1.0003341941e-06
TCMD03578 Carcinoma of bladder 1.0014770575e-20
TCMD04372 Childhood Angiosarcoma 1.0068509446e-04
TCMD23677 Unipolar Depression 1.0131172810e-08
TCMD01135 Alcohol withdrawal syndrome 1.0138591721e-02
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