Prugosene B1
PubChem CID: 139586849
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| Compound Synonyms | Prugosene B1, (2S)-2-[(2R,3R,4S)-3-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid, (2S)-2-((2R,3R,4S)-3-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl)-3,4-dimethyl-5-oxooxolan-2-yl)propanoic acid, CHEBI:207206 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[(2R,3R,4S)-3-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOZGFQDYQZKOGP-LKTHBOLQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.758 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.706 |
| Compound Name | Prugosene B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -5.3860572000000015 |
| Inchi | InChI=1S/C28H38O6/c1-18(23-19(2)17-28(7,32)22(5)33-23)15-13-11-9-8-10-12-14-16-27(6)21(4)26(31)34-24(27)20(3)25(29)30/h8-17,20-24,32H,1-7H3,(H,29,30)/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21+,22-,23+,24+,27+,28-/m0/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@H]([C@]1(C)/C=C/C=C/C=C/C=C/C=C(\C)/[C@@H]2C(=C[C@]([C@@H](O2)C)(C)O)C)[C@H](C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients