Arbortristoside-B
PubChem CID: 5459045
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| Compound Synonyms | NSC606979, Arbortristoside B, Arbortristoside-B, NSC-606979, Iridoid glucoside from Nyctanthes arbor-tristis |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,4aS,5S,6R,7S,7aS)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVFPKSJJCQBJRO-FDPVCUJSSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.18 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.089 |
| Compound Name | Arbortristoside-B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2319600829268316 |
| Inchi | InChI=1S/C26H32O15/c1-37-24(36)12-9-38-25(41-26-22(35)21(34)20(33)15(8-28)39-26)18-11(7-27)19(32)23(17(12)18)40-16(31)5-3-10-2-4-13(29)14(30)6-10/h2-6,9,11,15,17-23,25-30,32-35H,7-8H2,1H3/b5-3+/t11-,15?,17-,18-,19-,20?,21?,22?,23+,25+,26?/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@@H]([C@@H]2CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all