Fischeroside A
PubChem CID: 53360347
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| Compound Synonyms | Fischeroside A, CHEBI:69815, Fischerosides A, CHEMBL1813581, Q27138157, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(beta-D-Glucopyranosyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate, [dihydroxy-tetramethyl-oxo-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl][?]yl] acetate |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C28H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMDGBSYRPFFZBO-WHDWRCRCSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.19 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.64 |
| Compound Name | Fischeroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3095254000000027 |
| Inchi | InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients