cinnamacrin-B
PubChem CID: 16109833
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| Compound Synonyms | cinnamacrin-B, CHEMBL221384 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,8R)-4,8,9-trimethyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),9-diene-10-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYCLPWSCXLTHKA-LSDHHAIUSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Compound Name | cinnamacrin-B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2650909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-8-9(13(17)18)10(16)11-12-14(2,7-19-11)5-4-6-15(8,12)3/h4-7H2,1-3H3,(H,17,18)/t14-,15+/m0/s1 |
| Smiles | CC1=C(C(=O)C2=C3[C@@]1(CCC[C@]3(CO2)C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients