Butyl Rosmarinate
PubChem CID: 11953776
Connections displayed (default: 10).
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| Compound Synonyms | Butyl Rosmarinate, CHEMBL2335275 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | True |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QACLUURODSWXLR-AQDCRGGLSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Butyl Rosmarinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4740412 |
| Inchi | InChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1 |
| Smiles | CCCCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients