(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol
PubChem CID: 5319623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWLMVCZLDCVNAM-HFVZKWEFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.295 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.558 |
| Compound Name | (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.086201 |
| Inchi | InChI=1S/C17H22O8/c1-3-4-8-5-9-16(24-7-23-9)11(15(8)22-2)17-14(21)13(20)12(19)10(6-18)25-17/h3,5,10,12-14,17-21H,1,4,6-7H2,2H3/t10-,12-,13+,14-,17+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1CC=C)OCO2)[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 Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients