Wilfordine
PubChem CID: 442556
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Wilfordine, CHEMBL449308, CHEBI:10039, C09992, [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate, 37239-51-3, AC1L9D2Q, SureCN2396537, SCHEMBL2396537, Q27108561 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C43H49NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQDBHSNYTFRCNJ-OURLNJDISA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -3.851 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.218 |
| Compound Name | Wilfordine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 883.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 883.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3180409809523805 |
| Inchi | InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Geranium Wilfordii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Maytenus Buxifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Maytenus Guianensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Maytenus Imbricata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Maytenus Krukovii (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Maytenus Loeseneri (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Maytenus Octogona (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Maytenus Rothiana (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all