[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 45358142
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015965497, AC-8000 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZGPUOQGERGURE-XAJLVDHKSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.05 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.545 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7929145428571434 |
| Inchi | InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22?,23+,24+/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@]4(O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients