Vina-Ginsenoside R6
PubChem CID: 44592857
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| Compound Synonyms | Vina-ginsenoside R6, CHEMBL449140 |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C47H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGROSLQKCJXSBT-YZKHNDBMSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.809 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.319 |
| Compound Name | Vina-Ginsenoside R6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 949.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.617355600000005 |
| Inchi | InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,44+,45+,46+,47-/m0/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: