Vibsanol A
PubChem CID: 643645
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| Compound Synonyms | Vibsanol A, [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate, vabsanol A, CHEMBL510169, (1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl rel-3-methylbut-2-enoate, 2-butenoic acid, 3-methyl-, (1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-4,11-dimethyl-8-oxo-2,6,9-cycloundecatrien-1-yl ester, 3-Methyl-but-2-enoic acid 11-hydroxy-7-hydroxymethyl-4-(4-hydroxy-4-methyl-pent-2-enyl)-4,11-dimethyl-8-oxo-cycloundeca-2,6,9-trienyl ester, InChI=1/C25H36O6/c1-18(2)16-22(28)31-21-10-14-24(5,12-7-11-23(3,4)29)13-8-19(17-26)20(27)9-15-25(21,6)30/h7-11,14-16,21,26,29-30H,12-13,17H2,1-6H3/b11-7+,14-10+,15-9+,19-8-/t21-,24+,25-/m1/s |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFHUVBRMXMQPJH-KFKQBPMQSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.953 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.827 |
| Compound Name | Vibsanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.233353400000002 |
| Inchi | InChI=1S/C25H36O6/c1-18(2)16-22(28)31-21-10-14-24(5,12-7-11-23(3,4)29)13-8-19(17-26)20(27)9-15-25(21,6)30/h7-11,14-16,21,26,29-30H,12-13,17H2,1-6H3/b11-7+,14-10+,15-9+,19-8-/t21-,24+,25-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)C/C=C/C(C)(C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Odoratissimum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Jasminum Odoratissimum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Odoratissimum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Viburnum Acuminatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Viburnum Betulifolium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Viburnum Chingii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Viburnum Colebrookianum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Viburnum Coriaceum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Viburnum Cotinifolium (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Viburnum Cylindricum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Viburnum Dilatatum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Viburnum Foetidum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Viburnum Furcatum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Viburnum Grandiflorum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Viburnum Nervosum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Viburnum Opulus (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Viburnum Orientale (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Viburnum Prunifolium (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Viburnum Punctatum (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Viburnum Rhytidophyllum (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Viburnum Suspensum (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Viburnum Urceolatum (Plant) Rel Props:Reference: