Mammeasin A
PubChem CID: 66559530
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| Compound Synonyms | Mammeasin A, ((1S)-1-(8-butanoyl-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-oxochromen-4-yl)propyl) acetate, [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate, CHEMBL2064606 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSEYMBBIBGSBCM-OEHGHSTBSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.925 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.959 |
| Compound Name | Mammeasin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.741480371428573 |
| Inchi | InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1 |
| Smiles | CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@H](CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients