Cyclopentaneacetic acid, 3-(I(2)-D-glucopyranosyloxy)-2-(2-pentenyl)-, [1R-[1I+/-,2I(2)(Z),3I+/-]]-
PubChem CID: 163086025
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| Compound Synonyms | DTXSID701125254, 176486-13-8, Cyclopentaneacetic acid, 3-(I(2)-D-glucopyranosyloxy)-2-(2-pentenyl)-, [1R-[1I+/-,2I(2)(Z),3I+/-]]- |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C18H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJZJZRWFRZFTEE-WSWXFMRZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.995 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.441 |
| Compound Name | Cyclopentaneacetic acid, 3-(I(2)-D-glucopyranosyloxy)-2-(2-pentenyl)-, [1R-[1I+/-,2I(2)(Z),3I+/-]]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8098660000000004 |
| Inchi | InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11-,12-,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@H](CC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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