Docosyl caffeate
PubChem CID: 5316952
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| Compound Synonyms | Docosyl caffeate, 28593-92-2, docosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (E)-Docosyl caffeate, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, docosyl ester, (2E)-, Docosylcaffeate, Docosyl 3,4-dihydroxy-trans-cinnamate, Docosyl (2E)-3-(3,4-dihydroxyphenyl)acrylate, SCHEMBL883452, CHEMBL1933863, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, docosyl ester, (E)-, Cinnamic acid, 3,4-dihydroxy-, docosyl ester, (E)-, HY-N3770, Docosyl caffeate, analytical standard, AKOS022184902, FS-9714, DA-52649, CS-0024190 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 13.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUWHMEMJBCLEBP-WJTDDFOZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7096774193548387 |
| Rotatable Bond Count | 24.0 |
| Synonyms | docosyl caffeate |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Docosyl caffeate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.779525742857144 |
| Inchi | InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all