Xylomaticin
PubChem CID: 10077684
Connections displayed (default: 10).
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| Compound Synonyms | xylomaticin, (2S)-2-methyl-4-((2R,13R)-2,8,13-trihydroxy-13-((2R,5R)-5-((1R)-1-hydroxypentadecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one, (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one, CHEMBL507669, 155969-86-1 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C37H68O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZACKUCYGTZWFCP-HJMUGZSYSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -6.087 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.598 |
| Compound Name | Xylomaticin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.497 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 624.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8516528000000045 |
| Inchi | InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Muricata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Annona Atemoya (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Annona Cherimola (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:Source_db:cmaup_ingredients;npass_chem_all - 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:Reference: - 16. Outgoing r'ship
FOUND_INto/from Annona Stenophylla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Banisteriopsis Muricata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Bassia Muricata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Citrullus Aromatica (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Digera Muricata (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Dryobalanops Aromatica (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Limnophila Aromatica (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Oxytropis Muricata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Xylopia Brasiliensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Xylopia Discreta (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Xylopia Emarginata (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Xylopia Parvifolia (Plant) Rel Props:Reference: