Epimedin K
PubChem CID: 5318837
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| Compound Synonyms | Epimedin K, Korepimedoside B, 174286-13-6, [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate, DTXSID80169806, 4H-1-Benzopyran-4-one, 3-((4-O-acetyl-6-deoxy-3-O-(2,6-di-O-acetyl-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-, Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-(2''',6'''-diacetylglucosyl-(1-, Korepimedoside B8-Prenylkaempferol 4'-methyl ether 3-[2''',6'''-diacetylglucosyl-(1-, ((3S,4S,6S)-5-acetyloxy-6-((2S,3S,5S)-5-acetyloxy-3-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-3-yl)oxy-6-methyloxan-4-yl)oxy-3,4-dihydroxyoxan-2-yl)methyl acetate, [(3S,4S,6S)-5-acetyloxy-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate, DTXCID0092297, HY-N8087, AKOS040761685, CS-0139927 |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C45H56O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHIXHBMUHIBLGS-ODUQWYRWSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.585 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.216 |
| Compound Name | Epimedin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 964.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.321 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 964.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.224421647058827 |
| Inchi | InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients