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Basic Information
Basic Information
Structure Compound Image
ID TCMI00689
Ingredient name Medicarpin
Formula C16H14O4
PubChem CID 336327
InChIKey NSRJSISNDPOJOP-BBRMVZONSA-N
IUPAC name (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
Canonical SMILES COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O
Isomeric SMILES COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 270.28 Volume 270.409 Density 0.999
nHA 4 nHD 1 nRot 1
nRing 4 MaxRing 17 nHet 4
Eye Irritation 0.774 fChar 0 nRig 20
Flexibility 0.05 Stereo Centers 2 TPSA 47.92
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) 270.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.865
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.151 H-HT 0.751 DILI 0.89
AMES 0.93 Rat Oral Acute Toxicity 0.106 FDAMDD 0.87
Skin Sensitization 0.689 Carcinogencity 0.489 Eye Corrosion 0.004
Eye Irritation 0.774 Respiratory Toxicity 0.667 Bioconcentration Factors 2.221
IGC50 4.944 LC50FM LC50DM 7.148
NR-AR 0.4 NR-AR-LBD 0.088 NR-AhR 0.945
NR-Aromatase 0.494 NR-ER 0.755 NR-ER-LBD 0.018
NR-PPAR-gamma 0.014 SR-ARE 0.622 SR-ATAD5 0.797
SR-HSE 0.149 SR-MMP 0.904
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12440 Iron-Refractory Iron Deficiency Anemia 1.1423158443e-04
TCMD00551 Acute Porphyria 1.1758184948e-03
TCMD04139 Cerebral cortical atrophy 1.2294838990e-02
TCMD18267 Pediatric Crohn's disease 1.3500412160e-03
TCMD12433 Iron deficiency anemia 1.3654284471e-02
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