4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy]-
PubChem CID: 5274586
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| Compound Synonyms | 83144-69-8, CHEMBL2152044, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy]-, Compound NP-024186, DTXSID701182470, BDBM50392474, AKOS040737260, Quercetin 3-O-.beta.-D-xylopyranosyl-(1-->2)-.beta.-D-galactopyranoside, Quercetin-3-O-I(2)-D-xylopyranosyl-(1a2)-O-I(2)-D-galactopyranoside, 3-(((2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-.beta.-D-xylopyranosyl-beta-D-galactopyranosyl)oxy]- |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P00591 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C26H28O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKFZLEYLWAFYEH-IHPAPMAYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.665 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.287 |
| Compound Name | 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3216675619047646 |
| Inchi | InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saxifraga Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all