(S)-Neomammein
PubChem CID: 10339247
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| Compound Synonyms | (S)-Neomammein, CHEMBL477528, CHEBI:174953, 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one, 5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxobutyl)-4-propyl-2 h -1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of Mammea americana (mamey) seeds. (S)-Neomammein is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSOGIJPGPZWNGO-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.249 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.737 |
| Compound Name | (S)-Neomammein |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.079832274074075 |
| Inchi | InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all