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Basic Information
Basic Information
Structure Compound Image
ID TCMI25930
Ingredient name Isochamanetin
Formula C22H18O5
PubChem CID 5318528
InChIKey KSBALECVCJXYHU-IBGZPJMESA-N
IUPAC name (2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES C1C(OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
Isomeric SMILES C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 362.12 Volume 372.429 Density 0.972
nHA 5 nHD 3 nRot 3
nRing 4 MaxRing 10 nHet 5
Eye Irritation 0.906 fChar 0 nRig 24
Flexibility 0.125 Stereo Centers 1 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) 362.12 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  :  0.653
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.181 DILI 0.957
AMES 0.178 Rat Oral Acute Toxicity 0.892 FDAMDD 0.027
Skin Sensitization 0.919 Carcinogencity 0.394 Eye Corrosion 0.003
Eye Irritation 0.906 Respiratory Toxicity 0.66 Bioconcentration Factors 1.097
IGC50 5.21 LC50FM LC50DM 6.681
NR-AR 0.003 NR-AR-LBD 0.121 NR-AhR 0.874
NR-Aromatase 0.58 NR-ER 0.813 NR-ER-LBD 0.782
NR-PPAR-gamma 0.958 SR-ARE 0.895 SR-ATAD5 0.22
SR-HSE 0.837 SR-MMP 0.966
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07215 Dysglycemia 1.0011509649e-03
TCMD03571 Carcinoma in situ of stomach 1.0036393160e-04
TCMD09186 Gallbladder Neoplasms 1.0071778589e-03
TCMD20727 Rhabdoviridae Infections 1.0075966413e-02
TCMD01567 Aneurysm 1.0113663340e-02
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