Songaricalarin D
PubChem CID: 71658515
Connections displayed (default: 10).
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| Compound Synonyms | Songaricalarin D, ((1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) (E)-3-methylpent-2-enoate, [(1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate, CHEMBL2334364 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDKWABUYLAYHFO-OGWQZUEXSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.872 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.049 |
| Compound Name | Songaricalarin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.576027800000001 |
| Inchi | InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16?,19-,20+,22-,23-,25-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(=C)C)/C(=C\C)/C1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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: