Patriridoside D
PubChem CID: 71454804
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| Compound Synonyms | Patriridoside D, (3aS,4R,5R,6aS)-5-methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta(b)furan-3-carbaldehyde, (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde, CHEMBL2152442 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQZLIWRZAATHOG-IMDJIWFOSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.298 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.725 |
| Compound Name | Patriridoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.851232 |
| Inchi | InChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CO2)C=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