quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside
PubChem CID: 21722036
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| Compound Synonyms | quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside, CHEBI:69379, DTXSID101104494, 86749-52-2, Q27137719, 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranoside, 3-[[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | IKTXLMAFUIXYTI-BSMATJIKSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.6103494878048807 |
| Inchi | InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O15 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients