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Basic Information
Basic Information
Structure Compound Image
ID TCMI20624
Ingredient name Cowagarcinone B
Formula C20H20O6
PubChem CID 5316764
InChIKey VEQACXWBQPLDPZ-UHFFFAOYSA-N
IUPAC name 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)OC)OC)C
Isomeric SMILES CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)OC)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 356.13 Volume 360.456 Density 0.988
nHA 6 nHD 2 nRot 4
nRing 3 MaxRing 14 nHet 6
Eye Irritation 0.646 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 0 TPSA 89.13
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) 356.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.545
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.713 DILI 0.877
AMES 0.473 Rat Oral Acute Toxicity 0.188 FDAMDD 0.668
Skin Sensitization 0.903 Carcinogencity 0.067 Eye Corrosion 0.003
Eye Irritation 0.646 Respiratory Toxicity 0.5 Bioconcentration Factors 1.482
IGC50 4.463 LC50FM LC50DM 6.43
NR-AR 0.049 NR-AR-LBD 0.066 NR-AhR 0.932
NR-Aromatase 0.811 NR-ER 0.675 NR-ER-LBD 0.784
NR-PPAR-gamma 0.955 SR-ARE 0.88 SR-ATAD5 0.802
SR-HSE 0.842 SR-MMP 0.932
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04211 Ceroid lipofuscinosis, neuronal 1, infantile 1.0017033216e-02
TCMD02639 Becker Muscular Dystrophy 1.0080625200e-04
TCMD09237 Gas Poisoning 1.0299019057e-02
TCMD02781 Beta-Thalassemia 1.0322683647e-02
TCMD07232 Dyslipidemias 1.0331616569e-02
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