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Basic Information
Basic Information
Structure Compound Image
ID TCMI24107
Ingredient name Genipinic acid
Formula C11H14O6
PubChem CID 12310086
InChIKey XNIJPPBKASPAIZ-UHFFFAOYSA-N
IUPAC name 2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl)-3-methoxy-3-oxopropanoic acid
Canonical SMILES COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
Isomeric SMILES COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.22 Volume 226.531 Density 1.069
nHA 6 nHD 2 nRot 4
nRing 2 MaxRing 8 nHet 6
Eye Irritation 0.277 fChar 0 nRig 11
Flexibility 0.364 Stereo Centers 3 TPSA 93.06
logS -2.0 logP logD 0.0
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) 242.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.408
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.358 DILI 0.974
AMES 0.009 Rat Oral Acute Toxicity 0.112 FDAMDD 0.053
Skin Sensitization 0.096 Carcinogencity 0.724 Eye Corrosion 0.003
Eye Irritation 0.277 Respiratory Toxicity 0.361 Bioconcentration Factors -0.005
IGC50 1.794 LC50FM LC50DM 3.142
NR-AR 0.012 NR-AR-LBD 0.303 NR-AhR 0.006
NR-Aromatase 0.011 NR-ER 0.052 NR-ER-LBD 0.043
NR-PPAR-gamma 0.231 SR-ARE 0.15 SR-ATAD5 0.087
SR-HSE 0.112 SR-MMP 0.129
Basic Information
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