7,4'-Di-O-methylapigenin 5-O-xylosylglucoside
PubChem CID: 21582635
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agalloside, 221257-06-3, 7,4'-Di-O-methylapigenin 5-O-xylosylglucoside, 7,4/'-Di-O-methylapigenin 5-O-xylosylglucoside, 7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, CHEMBL451605, HY-N2740, AKOS026674275, FS-9587, OD44161, CS-0023240, 7-Methoxy-2-(4-methoxyphenyl)-5-[(6-O--D-xylopyranosyl--D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C28H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTYIRUZJISZADH-AQLOEVPPSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.471 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.777 |
| Compound Name | 7,4'-Di-O-methylapigenin 5-O-xylosylglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.070714761904764 |
| Inchi | InChI=1S/C28H32O14/c1-36-13-5-3-12(4-6-13)17-9-15(29)21-18(40-17)7-14(37-2)8-19(21)41-28-26(35)24(33)23(32)20(42-28)11-39-27-25(34)22(31)16(30)10-38-27/h3-9,16,20,22-28,30-35H,10-11H2,1-2H3/t16-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all