Blumiolide-B
PubChem CID: 11645658
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| Compound Synonyms | blumiolide-B, (4E,4aS,8S,11aR)-8-hydroxy-4-((E)-4-hydroxy-4-methylpent-2-enylidene)-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona(c)pyran-1-one, (4E,4aS,8S,11aR)-8-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one, CHEMBL517297 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4E,4aS,8S,11aR)-8-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSQQYBKNOUUYPJ-JBPXYRHBSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.927 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.343 |
| Compound Name | Blumiolide-B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.802328 |
| Inchi | InChI=1S/C20H28O4/c1-13-7-9-16-15(6-5-11-20(3,4)23)12-24-19(22)18(16)14(2)8-10-17(13)21/h5-6,11,16-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,15-6-/t16-,17+,18+/m1/s1 |
| Smiles | CC(C)(/C=C/C=C\1/COC(=O)[C@@H]2[C@@H]1CCC(=C)[C@H](CCC2=C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:npass_chem_all