(2R)-2-hydroxy-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]acetic acid
PubChem CID: 163041756
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-hydroxy-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]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWPFPQZQPCDPTQ-LKOSSWLVSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.906 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.665 |
| Compound Name | (2R)-2-hydroxy-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]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.735349435294119 |
| Inchi | InChI=1S/C24H34O10/c1-11(2)5-7-13-9-15(18(27)23(31)32)14(8-6-12(3)4)17(26)22(13)34-24-21(30)20(29)19(28)16(10-25)33-24/h5-6,9,16,18-21,24-30H,7-8,10H2,1-4H3,(H,31,32)/t16-,18-,19-,20+,21-,24+/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)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