[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 162867117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C44H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRWQLJBYLFCVNM-HXNMVAOCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.423 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.229 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 948.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.157543370149257 |
| Inchi | InChI=1S/C44H52O23/c1-59-29-16-21(4-9-25(29)48)5-10-32(52)61-19-31-35(55)36(56)38(58)43(64-31)66-40-39(65-33(53)11-6-20-2-7-23(46)26(49)14-20)30(17-45)63-44(60-13-12-22-3-8-24(47)27(50)15-22)41(40)67-42-37(57)34(54)28(51)18-62-42/h2-11,14-16,28,30-31,34-51,54-58H,12-13,17-19H2,1H3/t28-,30-,31-,34-,35-,36+,37+,38-,39-,40+,41-,42-,43+,44-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)CO)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients