Blumiolide-A
PubChem CID: 11493679
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| Compound Synonyms | blumiolide-A, (4E,4aS,7S,10aR)-4-((E)-4-hydroxy-4-methylpent-2-enylidene)-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta(c)pyran-7-carbaldehyde, (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde, CHEMBL462886 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDXXPMHZVKAWCF-IERAJXIUSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.622 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.299 |
| Compound Name | Blumiolide-A |
| 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 | -2.9316280000000003 |
| Inchi | InChI=1S/C20H28O4/c1-14-7-10-20(4,13-21)11-8-16-15(6-5-9-19(2,3)23)12-24-18(22)17(14)16/h5-6,9,13,16-17,23H,1,7-8,10-12H2,2-4H3/b9-5+,15-6-/t16-,17+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]\2[C@H](C(=C)CC1)C(=O)OC/C2=C/C=C/C(C)(C)O)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all