Rubranoside A
PubChem CID: 10097263
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| Compound Synonyms | Rubranoside A, 211126-58-8, CHEMBL464362, (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, MEGxp0_000212, ACon1_002274, CHEBI:183952, DTXSID401346958, LIA12658, BDBM50478448, NSC801066, AKOS040735358, NSC-801066, NCGC00169998-01, Rubranoside A, >=90% (LC/MS-ELSD) |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P17252, n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSEDQFLRUJOXDX-SBOHWPTNSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.589 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.64 |
| Compound Name | Rubranoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.769443685714287 |
| Inchi | InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all