[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163085075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 383.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-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 | -3.6 |
| Molecular Formula | C40H54O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVJZEAVOEKCUCL-MWCVSVSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.082 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.538 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-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 | 918.301 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.301 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 918.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3327076000000044 |
| Inchi | InChI=1S/C40H54O24/c1-15-26(48)29(51)32(54)37(59-15)58-14-24-34(62-25(47)7-4-16-2-5-18(42)20(44)10-16)35(63-39-33(55)30(52)28(50)23(12-41)60-39)36(64-38-31(53)27(49)22(46)13-57-38)40(61-24)56-9-8-17-3-6-19(43)21(45)11-17/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/t15-,22+,23+,24+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+/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)OCCC3=CC(=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)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