Rubinaphthin A
PubChem CID: 11760306
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rubinaphthin A, 448962-05-8, 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid, 1-Hydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-naphthoic acid, MEGxp0_000739, ACon0_001460, ACon1_000703, DTXSID201345942, HY-N8024, AKOS040760681, FS-7841, NCGC00169441-01, DA-77577, CS-0139000, 1-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}NAPHTHALENE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGTNXGSCHXKQJX-OQAPJDJNSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.27 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.14 |
| Compound Name | Rubinaphthin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 366.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5917621846153853 |
| Inchi | InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)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 Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients