Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]
PubChem CID: 44257857
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| Compound Synonyms | Chamaemeloside, Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside], CHEBI:186093, 173356-77-9, LMPK12110401, 3-hydroxy-3-methyl-5-oxo-5-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWGLAVUKYJELNJ-XVNLUTQYSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.865 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.337 |
| Compound Name | Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4698238878048806 |
| Inchi | InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19?,23-,24+,25?,26-,27?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients