Luteolinidin 3-O-glucoside
PubChem CID: 21604000
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| Compound Synonyms | Luteolinidin 3-O-glucoside, CHEBI:176107, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C21H21O10+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXQNESSHTIRLBK-YMQHIKHWSA-O |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.53 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.353 |
| Compound Name | Luteolinidin 3-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 433.113 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 433.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.466847283870968 |
| Inchi | InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=C(C=C2)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients