[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 102352342
Connections displayed (default: 10).
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| 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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C49H50O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KALHUUXNMGAUKH-OTKSHJOWSA-N |
| Fcsp3 | 0.3265306122448979 |
| Logs | -4.655 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.479 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]phenoxy]oxan-2-yl]methyl (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 | -5.86305697777778 |
| Inchi | InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)54)5-11-35(52)67-20-34-42(57)45(60)47(62)49(72-34)68-24-9-7-23(8-10-24)26-17-25(51)37-27(69-26)18-28(38(43(37)58)48-46(61)44(59)41(56)33(19-50)71-48)70-36(53)12-6-22-15-31(65-3)40(55)32(16-22)66-4/h5-18,33-34,41-42,44-50,54-62H,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C(=C(C=C5O4)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| 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