Songaricalarin E
PubChem CID: 71719447
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| Compound Synonyms | Songaricalarin E, ((1S,3aR,5S,6R,7S,7aR)-1-((1S)-1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-7-((2S)-2-methyloxiran-2-yl)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl) (E)-3-methylpent-2-enoate, [(1S,3aR,5S,6R,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-6-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate, CHEMBL2334365 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,3aR,5S,6R,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-6-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKAGQEAKHTWMEU-QEHBDXIUSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.35 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.475 |
| Compound Name | Songaricalarin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.495044000000002 |
| Inchi | InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15?,17-,19-,22-,23-,24-,25-,26+,28+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC(=O)[C@@H]2[C@H](C)OC(=O)C)C(=C)[C@@H]1OC(=O)/C=C(\C)/CC)[C@]3(CO3)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Songarica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ligularia Amplexicaule (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligularia Clivorum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ligularia Dictyoneura (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligularia Hodgsonii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ligularia Hookeri (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ligularia Intermedia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ligularia Jacquemontiana (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ligularia Lamarum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ligularia Muliensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Ligularia Platyglossa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Ligularia Pleurocaulis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Reference: