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 TCMI00544
Ingredient name [(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Formula C20H26O4
PubChem CID 11724190
InChIKey PKAIECBWQZFYRP-FFNNORLSSA-N
IUPAC name [(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILES CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC(=C(C=C3)O)OC)C)C
Isomeric SMILES C[C@@]12CCC(C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 330.4 Volume 350.785 Density 0.941
nHA 4 nHD 1 nRot 5
nRing 3 MaxRing 6 nHet 4
Eye Irritation 0.972 fChar 0 nRig 16
Flexibility 0.312 Stereo Centers 3 TPSA 55.76
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) 330.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.665
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.129 DILI 0.571
AMES 0.01 Rat Oral Acute Toxicity 0.02 FDAMDD 0.293
Skin Sensitization 0.951 Carcinogencity 0.095 Eye Corrosion 0.94
Eye Irritation 0.972 Respiratory Toxicity 0.646 Bioconcentration Factors 2.656
IGC50 5.136 LC50FM LC50DM 6.414
NR-AR 0.319 NR-AR-LBD 0.78 NR-AhR 0.034
NR-Aromatase 0.814 NR-ER 0.569 NR-ER-LBD 0.353
NR-PPAR-gamma 0.964 SR-ARE 0.61 SR-ATAD5 0.87
SR-HSE 0.82 SR-MMP 0.848
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10108 Hemangiosarcoma 1.0005038778e-02
TCMD15067 Migraine with Aura 1.0014293626e-02
TCMD21578 Sinusitis 1.0045620331e-02
TCMD05882 Coronary Aneurysm 1.0134055501e-02
TCMD17668 Other specified forms of pleural effusion, except tuberculous 1.0134055501e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 199
  • »
BACK