Suffruticoside A
PubChem CID: 9986231
Connections displayed (default: 10).
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| Compound Synonyms | Suffruticoside A |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNVPMKAFCVXMFH-NDDHQHNUSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.484 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.013 |
| Compound Name | Suffruticoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0220410279069796 |
| Inchi | InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients