Floribundal
PubChem CID: 10575614
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| Compound Synonyms | Floribundal, CHEMBL463607 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3S,4S)-3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGVKQJQFXCWBTO-ZNIMCIPQSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Floribundal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.397727200000001 |
| Inchi | InChI=1S/C22H28O10/c1-10-17(5-13-16(20(25)29-4)9-31-22(27)19(10)13)32-21(26)15-8-30-11(2)14(7-23)12(15)6-18(24)28-3/h7-14,17,19,22,27H,5-6H2,1-4H3/t10-,11-,12-,13+,14+,17-,19+,22+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@H]([C@@H]3CC(=O)OC)C=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Narcissus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients