Rosmarinic Acid Methyl Ester
PubChem CID: 3012090
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rosmarinic Acid Methyl Ester, methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate, methyl (2R)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoate, (2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE, Clerodendranoic acid, SCHEMBL6140470, CHEMBL1765650 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHALVRQBZGZHFE-QGZVFWFLSA-N |
| Fcsp3 | 0.1578947368421052 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Rosmarinic Acid Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6565278888888892 |
| Inchi | InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/t17-/m1/s1 |
| Smiles | COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients