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 TCMI04894
Ingredient name N-[1,2,10-trimethoxy-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Formula C27H33NO11
PubChem CID 10030376
InChIKey UXAFRQPVHYZDED-HMZBFJTNSA-N
IUPAC name N-[1,2,10-trimethoxy-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Canonical SMILES CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 547.5 Volume 527.92 Density 1.037
nHA 12 nHD 5 nRot 8
nRing 4 MaxRing 16 nHet 12
Eye Irritation 0.007 fChar 0 nRig 26
Flexibility 0.308 Stereo Centers 6 TPSA 173.24
logS -4.0 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) 547.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.317
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.087 H-HT 0.67 DILI 0.207
AMES 0.334 Rat Oral Acute Toxicity 0.011 FDAMDD 0.171
Skin Sensitization 0.03 Carcinogencity 0.034 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.006 Bioconcentration Factors 0.73
IGC50 2.173 LC50FM LC50DM 6.398
NR-AR 0.663 NR-AR-LBD 0.099 NR-AhR 0.146
NR-Aromatase 0.361 NR-ER 0.507 NR-ER-LBD 0.014
NR-PPAR-gamma 0.275 SR-ARE 0.415 SR-ATAD5 0.359
SR-HSE 0.016 SR-MMP 0.22
Basic Information
Related Chinese Medicinal Materials
BACK