Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI24229
Ingredient name Gibberellin A13
Formula C20H26O7
PubChem CID 10883375
InChIKey UYRCHWLYXIQJKK-HMRRIYTKSA-N
IUPAC name (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
Canonical SMILES CC1(C(CCC2(C1C(C34C2CCC(C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O
Isomeric SMILES C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 378.17 Volume 371.236 Density 1.019
nHA 7 nHD 4 nRot 3
nRing 4 MaxRing 14 nHet 7
Eye Irritation 0.554 fChar 0 nRig 22
Flexibility 0.136 Stereo Centers 8 TPSA 132.13
logS -3.0 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) 378.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.552
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.385 DILI 0.234
AMES 0.007 Rat Oral Acute Toxicity 0.656 FDAMDD 0.455
Skin Sensitization 0.374 Carcinogencity 0.44 Eye Corrosion 0.984
Eye Irritation 0.554 Respiratory Toxicity 0.972 Bioconcentration Factors 0.029
IGC50 2.684 LC50FM LC50DM 4.155
NR-AR 0.93 NR-AR-LBD 0.765 NR-AhR 0.02
NR-Aromatase 0.375 NR-ER 0.837 NR-ER-LBD 0.51
NR-PPAR-gamma 0.029 SR-ARE 0.069 SR-ATAD5 0.018
SR-HSE 0.044 SR-MMP 0.124
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14290 Mammary Neoplasms 1.0049021252e-04
TCMD10520 Hermaphroditism 1.0138674882e-02
TCMD00977 Advanced lung cancer 1.0193398479e-02
TCMD08156 Esophageal motility disorders 1.0193398479e-02
TCMD19450 Primary Malignant Liver Neoplasm 1.0193398479e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 184
  • »
BACK