(3S)-3-hydroxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
PubChem CID: 10791572
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-3-hydroxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C22H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFEWOKRTEWMMJA-DLGIYZPOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.383 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.618 |
| Compound Name | (3S)-3-hydroxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4774649428571436 |
| Inchi | InChI=1S/C22H30O13/c1-22(31,8-15(25)26)9-16(27)33-5-3-4-11-6-12(24)20(13(7-11)32-2)35-21-19(30)18(29)17(28)14(10-23)34-21/h3-4,6-7,14,17-19,21,23-24,28-31H,5,8-10H2,1-2H3,(H,25,26)/b4-3+/t14-,17-,18+,19-,21+,22+/m1/s1 |
| Smiles | C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients