Cinnamacrin-A
PubChem CID: 16109830
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| Compound Synonyms | Cinnamacrin-A, CHEMBL222170 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCPSLSJKABRHPU-WMLDXEAASA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Cinnamacrin-A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4297257999999995 |
| Inchi | InChI=1S/C17H22O4/c1-10(18)21-13-8-11-12(9-20-15(11)19)17(4)7-5-6-16(2,3)14(13)17/h8,14H,5-7,9H2,1-4H3/t14-,17+/m0/s1 |
| Smiles | CC(=O)OC1=CC2=C(COC2=O)[C@@]3([C@@H]1C(CCC3)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients