[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 11787982
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 346.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C49H50O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCNQRAQGLJYIGH-UCQAEWAZSA-N |
| Fcsp3 | 0.3265306122448979 |
| Logs | -3.176 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.491 |
| Compound Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1006.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.27 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1006.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.995356977777781 |
| Inchi | InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)55)5-11-35(53)69-28-18-27-37(25(52)17-26(68-27)23-7-9-24(51)10-8-23)43(59)38(28)47-46(62)44(60)42(58)34(70-47)20-67-49-48(45(61)41(57)33(19-50)71-49)72-36(54)12-6-22-15-31(65-3)40(56)32(16-22)66-4/h5-18,33-34,41-42,44-51,55-62H,19-20H2,1-4H3/b11-5+,12-6+/t33-,34-,41-,42-,44+,45+,46-,47+,48-,49-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)CO)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients