Kayeassamin E
PubChem CID: 25141330
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| Compound Synonyms | kayeassamin E, 6-butanoyl-5,7-dihydroxy-4-((1S)-1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one, 6-butanoyl-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbut-2-enyl)chromen-2-one, CHEMBL488456 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-butanoyl-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJMZUXUWUKIMKA-AWEZNQCLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.613 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.599 |
| Compound Name | Kayeassamin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9202586740740744 |
| Inchi | InChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3/t14-/m0/s1 |
| Smiles | CCCC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2[C@H](CC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients