Fischeroside C
PubChem CID: 53360349
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| Compound Synonyms | Fischeroside C, CHEBI:69817, Fischerosides C, CHEMBL1813583, Q27138159, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-[(beta-D-Glucopyranosyloxy)methyl]-4a,7b,9-trihydroxy-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, [trihydroxy-tetramethyl-oxo-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl][?]yl] acetate |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-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 | -1.9 |
| Molecular Formula | C28H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOMSGJZXLXXNID-AAONQXFQSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.019 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.009 |
| Compound Name | Fischeroside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7976192000000015 |
| Inchi | InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([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)O |
| 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