Volkenin
PubChem CID: 181811
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| Compound Synonyms | Volkenin, EPITETRAPHYLLIN B, 66575-40-4, 268SUZ5208, (1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile, C08344, AC1L49Q2, SCHEMBL16149265, UNII-268SUZ5208, CHEBI:10018, DTXSID601147978, Q27108553, (1R,4R)-1-(beta-D-glucopyranosyloxy)-4-hydroxycyclopent-2-ene-1-carbonitrile, (1R,4R)-1-(I(2)-D-Glucopyranosyloxy)-4-hydroxy-2-cyclopentene-1-carbonitrile, (1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile, 2-CYCLOPENTENE-1-CARBONITRILE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXY-, (1R,4R)- |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C12H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRCWYCAEAZEYNW-WTMYBKBASA-N |
| Fcsp3 | 0.75 |
| Logs | -1.251 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.789 |
| Compound Name | Volkenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 287.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.025938400000000084 |
| Inchi | InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1 |
| Smiles | C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Amberboa Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dryobalanops Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Enicosanthum Cupulare (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Erysimum Perofskianum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Leontopodium Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Maackia Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Primula Elatior (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pseudocyclosorus Subochthodes (Plant) Rel Props:Source_db:cmaup_ingredients