[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 162666639
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| Compound Synonyms | CHEMBL4783851 |
|---|---|
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C38H46O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILUVBMWRZKXCRT-IZHAMJLOSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -4.1 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.559 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.253 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 838.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9058209661016985 |
| Inchi | InChI=1S/C38H46O21/c1-14-34(54-16(3)40)31(47)33(49)36(53-14)52-13-25-28(44)30(46)35(59-37-32(48)29(45)27(43)24(57-37)12-51-15(2)39)38(58-25)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=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)O)O)O)O)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients