(2S)-2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-[(3R)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxyacetic acid
PubChem CID: 162888939
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| Topological Polar Surface Area | 230.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-[(3R)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxyacetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNAQVVPIQZVJDR-JUFWMWESSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.082 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.773 |
| Compound Name | (2S)-2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-[(3R)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.158976466666668 |
| Inchi | InChI=1S/C31H44O14/c1-15(2)7-9-17-11-19(28(29(39)40)44-22(34)13-31(5,41)12-21(33)42-6)18(10-8-16(3)4)23(35)27(17)45-30-26(38)25(37)24(36)20(14-32)43-30/h7-8,11,20,24-26,28,30,32,35-38,41H,9-10,12-14H2,1-6H3,(H,39,40)/t20-,24-,25+,26-,28+,30+,31-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CC=C(C)C)[C@@H](C(=O)O)OC(=O)C[C@@](C)(CC(=O)OC)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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