Mammea C/Ab
PubChem CID: 53325382
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| Compound Synonyms | Mammea C/Ab, 5,7-dihydroxy-6-((2R)-2-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-pentylchromen-2-one, 5,7-dihydroxy-6-[(2R)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-pentylchromen-2-one, CHEMBL1689178, BDBM50483567 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q99814 |
| Iupac Name | 5,7-dihydroxy-6-[(2R)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-pentylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZYSFJMTCUKKOB-OAHLLOKOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.217 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.308 |
| Compound Name | Mammea C/Ab |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.789565413793104 |
| Inchi | InChI=1S/C24H32O5/c1-6-8-9-10-16-13-18(25)29-24-17(12-11-14(3)4)22(27)20(23(28)19(16)24)21(26)15(5)7-2/h11,13,15,27-28H,6-10,12H2,1-5H3/t15-/m1/s1 |
| Smiles | CCCCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)[C@H](C)CC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all