Ethyl Rosmarinate
PubChem CID: 44437692
Connections displayed (default: 10).
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| Compound Synonyms | ETHYL ROSMARINATE, 174591-47-0, ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate, ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoate, CHEMBL241613, ZGA59147, HY-N10610, AKOS040763684, DA-53041, TS-10168, CS-0617897, E80674 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROJRNQOAUDCMES-KRZKXXONSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.568 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.95 |
| Compound Name | Ethyl Rosmarinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.898849257142857 |
| Inchi | InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m1/s1 |
| Smiles | CCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:npass_chem_all