Eugenol rutinoside
PubChem CID: 15101911
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Eugenol rutinoside, 138772-01-7, (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol, HY-N3880, AKOS032948226, OE44165, DA-73248, FS-10322, CS-0024395, D85083, -D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl 6-O-(6-deoxy--L-mannopyranosyl)-, (2S,3R,4R,5R,6R)-2-METHYL-6-{[(2R,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXY]OXAN-2-YL]METHOXY}OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C22H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNUPPNGCEAQRSV-XCPHWCDESA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.372 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.318 |
| Compound Name | Eugenol rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.846764854545455 |
| Inchi | InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients