Eucalyptosin A
PubChem CID: 123133484
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| Compound Synonyms | Eucalyptosin A, 3J363KK66E, 99520-78-2, alpha-((2-o-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile, (R)-, (2R)-2-((2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2-phenyl-acetonitrile, UNII-3J363KK66E, DTXSID101145422, (I+/-R)-I+/--[(2-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]benzeneacetonitrile, Benzeneacetonitrile, alpha-((2-o-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-, BENZENEACETONITRILE, .ALPHA.-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (.ALPHA.R)-, BENZENEACETONITRILE, .ALPHA.-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (R)-, Benzeneacetonitrile, alpha-((2-o-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (alphaR)- |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenylacetonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C20H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGHHWSRCTPQFFC-YSCNKMLASA-N |
| Fcsp3 | 0.65 |
| Logs | -1.154 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.11 |
| Compound Name | Eucalyptosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 457.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9920284000000008 |
| Inchi | InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients