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 TCMI01157
Ingredient name (1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-hydroxy-4-(hydroxymethyl)-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one
Formula C21H36O9
PubChem CID 10972089
InChIKey KWDNQVRRYNIDTM-YFRCLAMXSA-N
IUPAC name (3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
Canonical SMILES CC1C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES C[C@H]1[C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 432.5 Volume 422.578 Density 1.023
nHA 9 nHD 6 nRot 5
nRing 3 MaxRing 10 nHet 9
Eye Irritation 0.213 fChar 0 nRig 18
Flexibility 0.278 Stereo Centers 10 TPSA 156.91
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) 432.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.319
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.09 H-HT 0.261 DILI 0.157
AMES 0.066 Rat Oral Acute Toxicity 0.026 FDAMDD 0.01
Skin Sensitization 0.098 Carcinogencity 0.093 Eye Corrosion 0.004
Eye Irritation 0.213 Respiratory Toxicity 0.123 Bioconcentration Factors 0.233
IGC50 1.89 LC50FM LC50DM 2.347
NR-AR 0.719 NR-AR-LBD 0.34 NR-AhR 0.006
NR-Aromatase 0.15 NR-ER 0.465 NR-ER-LBD 0.043
NR-PPAR-gamma 0.004 SR-ARE 0.052 SR-ATAD5 0.021
SR-HSE 0.004 SR-MMP 0.086
Basic Information
Related Chinese Medicinal Materials
BACK