Annosquatin-I, (rel)-
PubChem CID: 57403970
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:68969, Rel-Annosquatin-I, Annosquatin-I, (rel)-, CHEMBL1933123, Q27137321 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-4-[14-[(2R,5S)-5-[(1S,4R)-4-[(2S,5S)-5-[(1S,2S)-1,2-dihydroxyhexyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWJFJCUKDFQLBE-PPRJGXARSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -3.902 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.877 |
| Compound Name | Annosquatin-I, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5315474000000044 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-19-32(40)36(41)35-25-24-34(45-35)31(39)22-21-30(38)33-23-20-29(44-33)18-16-14-12-10-8-6-5-7-9-11-13-15-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30-,31+,32-,33-,34-,35-,36-/m0/s1 |
| Smiles | CCCC[C@@H]([C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Atemoya (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Annona Haematantha (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Annona Impressivenia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Annona Stenophylla (Plant) Rel Props:Reference: