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 TCMI03792
Ingredient name 1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Formula C40H56O2
PubChem CID 5316151
InChIKey CMOLUFWHADIFGS-CEJQPHOLSA-N
IUPAC name 1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Canonical SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C
Isomeric SMILES CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 568.9 Volume 665.942 Density 0.854
nHA 2 nHD 1 nRot 10
nRing 3 MaxRing 7 nHet 2
Eye Irritation 0.359 fChar 0 nRig 23
Flexibility 0.435 Stereo Centers 3 TPSA 32.76
logS -5.0 logP logD 5.0
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) 568.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.21
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.391 H-HT 0.926 DILI 0.097
AMES 0.185 Rat Oral Acute Toxicity 0.541 FDAMDD 0.967
Skin Sensitization 0.662 Carcinogencity 0.558 Eye Corrosion 0.003
Eye Irritation 0.359 Respiratory Toxicity 0.921 Bioconcentration Factors 2.097
IGC50 5.262 LC50FM LC50DM 6.023
NR-AR 0 NR-AR-LBD 0.649 NR-AhR 0.01
NR-Aromatase 0.981 NR-ER 0.062 NR-ER-LBD 0.985
NR-PPAR-gamma 0.972 SR-ARE 0.99 SR-ATAD5 0.823
SR-HSE 0.917 SR-MMP 0.968
Basic Information
Related Chinese Medicinal Materials
BACK