Ascleposide E
PubChem CID: 10668005
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| Compound Synonyms | Ascleposide E, 325686-49-5, 4-((1S,3S,5R,8R)-1,5-Dimethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-oxabicyclo[3.2.1]octan-8-yl)butan-2-one, AKOS040761379, CS-0023498 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | FUGMJWOONJABQQ-QUQGRMMRSA-N |
| Fcsp3 | 0.9473684210526316 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Ascleposide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 4-[(1S,3S,5R,8R)-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.4114334000000004 |
| Inchi | InChI=1S/C19H32O8/c1-10(21)4-5-13-18(2)6-11(7-19(13,3)25-9-18)26-17-16(24)15(23)14(22)12(8-20)27-17/h11-17,20,22-24H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+/m0/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H32O8 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients