(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10904843
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2407700 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJRMJTIXXKZFGB-AHDKKFSPSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.123 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.324 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9106388 |
| Inchi | InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Bejolghota (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Glaucescens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Impressinervium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cinnamomum Japonicum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Cinnamomum Macrocarpum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cinnamomum Malabathrum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cinnamomum Obtusifolium (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Cinnamomum Parthenoxylum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Cinnamomum Porrectum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Cinnamomum Travancoricum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Cinnamomum Wightii (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Kandelia Rheedii (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Reference: