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 TCMI33525
Ingredient name Secalonic acid B
Formula C32H30O14
PubChem CID 182227
InChIKey NFZJAYYORNVZNI-HFEWAROQSA-N
IUPAC name methyl (3S,4S,4aR)-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Canonical SMILES CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O
Isomeric SMILES C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 638.6 Volume 602.115 Density 1.06
nHA 14 nHD 6 nRot 5
nRing 6 MaxRing 14 nHet 14
Eye Irritation 0.006 fChar 0 nRig 36
Flexibility 0.139 Stereo Centers 6 TPSA 226.58
logS -3.0 logP logD 1.0
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) 638.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.264
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.74 DILI 0.992
AMES 0.023 Rat Oral Acute Toxicity 0.935 FDAMDD 0.008
Skin Sensitization 0.079 Carcinogencity 0.031 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.458 Bioconcentration Factors -0.016
IGC50 3.323 LC50FM LC50DM 4.321
NR-AR 0.088 NR-AR-LBD 0.321 NR-AhR 0.416
NR-Aromatase 0.781 NR-ER 0.382 NR-ER-LBD 0.289
NR-PPAR-gamma 0.685 SR-ARE 0.872 SR-ATAD5 0.482
SR-HSE 0.359 SR-MMP 0.968
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16065 Myxosarcoma 1.4245543854e-05
  • «
  • 1
  • »
BACK