Lethedioside A
PubChem CID: 10394124
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| Compound Synonyms | Lethedioside A, 221289-31-2, 2-(3,4-dimethoxyphenyl)-7-methoxy-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, 2-(3,4-dimethoxyphenyl)-7-methoxy-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, CHEMBL442846, HY-N3393, AKOS032961787, FS-9602, DA-54863, 2-(3,4-Dimethoxyphenyl)-7-methoxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 2-(3,4-Dimethoxyphenyl)-7-methoxy-5-[(6-O--D-xylopyranosyl--D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-7-methoxy-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 | C29H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQEZCWWFGXYLQY-YUYUGGDUSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.23 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.623 |
| Compound Name | Lethedioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1591621090909126 |
| Inchi | InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 |
| Smiles | COC1=C(C=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)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