Kayeassamin A
PubChem CID: 25070689
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| Compound Synonyms | kayeassamin A, 8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one, 8-butanoyl-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-((1S)-1-hydroxypropyl)chromen-2-one, CHEMBL453869 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVPCBEMZVHIBKU-BAILOTOSSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.489 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.649 |
| Compound Name | Kayeassamin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.2672724 |
| Inchi | InChI=1S/C26H34O6/c1-6-9-20(28)23-25(31)17(13-12-16(5)11-8-10-15(3)4)24(30)22-18(19(27)7-2)14-21(29)32-26(22)23/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/b16-12+/t19-/m0/s1 |
| Smiles | CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@H](CC)O)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