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Basic Information
Basic Information
Structure Compound Image
ID TCMI06640
Ingredient name Epigambogic acid
Formula C38H44O8
PubChem CID 101406629
InChIKey GEZHEQNLKAOMCA-QGGWTAHSSA-N
IUPAC name (Z)-4-[(1S,2S,8S,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Canonical SMILES CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
Isomeric SMILES CC(=CCC[C@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 628.762 Volume 655.786 Density 0.958
nHA 8 nHD 2 nRot 8
nRing 7 MaxRing 0 nHet 8
Eye Irritation 0.007 fChar 0 nRig 33
Flexibility 0.242 Stereo Centers 5 TPSA 119.36
logS -3.0 logP logD 5.0
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) 628.762 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.228
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.523 H-HT 0.983 DILI 0.931
AMES 0.039 Rat Oral Acute Toxicity 0.99 FDAMDD 0.96
Skin Sensitization 0.726 Carcinogencity 0.943 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.985 Bioconcentration Factors 0.325
IGC50 3.411 LC50FM LC50DM 5.851
NR-AR 0.049 NR-AR-LBD 0.78 NR-AhR 0.17
NR-Aromatase 0.947 NR-ER 0.656 NR-ER-LBD 0.775
NR-PPAR-gamma 0.82 SR-ARE 0.93 SR-ATAD5 0.728
SR-HSE 0.874 SR-MMP 0.984
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14799 Metal Metabolism Disorder 1.0291813329e-02
TCMD21973 Sphingolipidosis 1.0699233411e-02
TCMD14703 Mental deficiency 1.1173874053e-02
TCMD09469 Germinoma 1.1220375097e-03
TCMD09589 Global developmental delay 1.1276017105e-03
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