3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 44258791
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| Compound Synonyms | Ikarisoside C, LMPK12111719 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C38H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCUYANMOZSMFCP-SIICZDGXSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.913 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.246 |
| Compound Name | 3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 824.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9025863310344873 |
| Inchi | InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14?,20?,21?,23-,24+,25+,27-,28?,29-,30?,31?,35?,36+,37-,38-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients