(2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid
PubChem CID: 71746447
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2407433 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C20H35N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZGVQXUOHSUMJU-RGXKXQQBSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.871 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.949 |
| Compound Name | (2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 445.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.242 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 445.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7736806000000007 |
| Inchi | InChI=1S/C20H35N3O8/c1-11(2)4-3-5-13(18(28)29)14-9-23(20(21)22-14)8-12(24)6-7-30-19-17(27)16(26)15(25)10-31-19/h4,12-17,19,24-27H,3,5-10H2,1-2H3,(H2,21,22)(H,28,29)/t12?,13-,14+,15-,16+,17-,19+/m1/s1 |
| Smiles | CC(=CCC[C@H]([C@@H]1CN(C(=N1)N)CC(CCO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adathoda Zeylanica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Adhatoda Zeylanica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Capparis Zeylanica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hydrolea Zeylanica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Microglossa Zeylanica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Naravelia Zeylanica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Osbeckia Zeylanica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Pavonia Zeylanica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Plumbago Auriculata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Plumbago Europaea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Plumbago Pulchella (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Plumbago Rosea (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pouzolzia Zeylanica (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Sax Zeylanica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Smilax Zeylanica (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Reference: