Chrysoeriol 7-neohesperidoside
PubChem CID: 44593486
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| Compound Synonyms | 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol, 111133-90-5, Chrysoeriol 7-neohesperidoside, CHEMBL447820, Chrysoeriol 7-O-Neohesperidosyl, CHEBI:75523, Chrysoeriol 7-O-Neohesperidoside, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, chrysoeriol 7-O-rhamnosylglucoside, DTXSID001347904, BDBM50250469, 7-neohesperidosyl-3''-methylluteolin, AKOS040736320, Q27145374, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P25099, P47989, n.a. |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGOQXEQWOCSLEC-CYZBKYQRSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.753 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.104 |
| Synonyms | Chrysoeriol 7-O-rhamnosylglucoside, 7-O-[a-L-Rhamnosyl-(1->2)-b-D-glucosyl]chrysoeriol, 7-O-[Α-L-rhamnosyl-(1->2)-β-D-glucosyl]chrysoeriol |
| Compound Name | Chrysoeriol 7-neohesperidoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.7648526372093043 |
| Inchi | InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Microtea Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:npass_chem_all