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 TCMI11531
Ingredient name 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione
Formula C22H30O4
PubChem CID 5318374
InChIKey LWEFOZBLOWOQDX-GXDHUFHOSA-N
IUPAC name 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione
Canonical SMILES CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)CC=C(C)CCC=C(C)C)O)C
Isomeric SMILES CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)C/C=C(\C)/CCC=C(C)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 358.5 Volume 391.297 Density 0.915
nHA 4 nHD 1 nRot 5
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.032 fChar 0 nRig 15
Flexibility 0.333 Stereo Centers 2 TPSA 63.6
logS -5.0 logP logD 4.0
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) 358.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.547
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.001 H-HT 0.879 DILI 0.961
AMES 0.006 Rat Oral Acute Toxicity 0.104 FDAMDD 0.033
Skin Sensitization 0.517 Carcinogencity 0.435 Eye Corrosion 0.004
Eye Irritation 0.032 Respiratory Toxicity 0.865 Bioconcentration Factors 0.435
IGC50 3.483 LC50FM LC50DM 5.142
NR-AR 0.016 NR-AR-LBD 0.154 NR-AhR 0.02
NR-Aromatase 0.477 NR-ER 0.134 NR-ER-LBD 0.642
NR-PPAR-gamma 0.56 SR-ARE 0.907 SR-ATAD5 0.014
SR-HSE 0.521 SR-MMP 0.344
Basic Information
Related Chinese Medicinal Materials
BACK