Patriridoside E
PubChem CID: 71453061
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| Compound Synonyms | Patriridoside E, (4R,4aS,7R,7aR)-4,7-dimethyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4,4a,5,6,7a-hexahydrocyclopenta(c)pyran-3-one, (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one, CHEMBL2152443 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKMDHBXRMZEVHY-CFWSZCEDSA-N |
| Fcsp3 | 0.9375 |
| Logs | -1.409 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.061 |
| Compound Name | Patriridoside E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3926312000000003 |
| Inchi | InChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@]([C@H]2COC1=O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all