[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 162670749
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| Compound Synonyms | CHEMBL4792713 |
|---|---|
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C36H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJXWLTXWMAHZKG-FZJBFPPASA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.446 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.154 |
| Compound Name | [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 796.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7690421714285764 |
| Inchi | InChI=1S/C36H44O20/c1-13-32(51-14(2)38)29(45)31(47)34(50-13)49-12-23-26(42)28(44)33(56-35-30(46)27(43)25(41)22(11-37)54-35)36(55-23)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13-,22+,23+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36+/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)CO)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