Epimedokoreanoside II
PubChem CID: 44259071
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| Compound Synonyms | Epimedokoreanoside II, ((3S,5S,6S)-6-(5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl)oxy-5-hydroxy-2-methyl-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) acetate, (2S,3S,4R,5S,6S)-6-((5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl)oxy)-5-hydroxy-2-methyl-4-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-3-yl acetic acid, (2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyl-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetic acid, [(3S,5S,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate, DTXSID701349432, LMPK12112020 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,5S,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C35H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYALDZZEAZIEME-GBPKPTSISA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -1.47 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.328 |
| Compound Name | Epimedokoreanoside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.980227862745103 |
| Inchi | InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15?,22?,24-,26+,27?,28+,29+,33?,34+,35+/m1/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients