Ruscoside
PubChem CID: 91936850
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| Compound Synonyms | Ruscoside [WHO-DD], 021905L4DJ, UNII-021905L4DJ, J1.465.421F, beta-D-Glucopyranoside, (1beta,3beta)-1-((o-beta-D-glucopyranosyl-(1->3)-o-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy)-3,22-dihydroxyfurosta-5,25(27)-dien-26-yl, beta-D-Glucopyranoside, (1beta,3beta)-1-[(O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-3,22-dihydroxyfurosta-5,25(27)-dien-26-yl, .BETA.-D-GLUCOPYRANOSIDE, (1.BETA.,3.BETA.)-1-((O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-3,22-DIHYDROXYFUROSTA-5,25(27)-DIEN-26-YL, DTXCID70282750 |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C50H80O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWGLJRXUTIFBHW-MTRMYNQZSA-N |
| Fcsp3 | 0.92 |
| Logs | -3.064 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.757 |
| Compound Name | Ruscoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1048.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.51 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1049.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0978354000000055 |
| Inchi | InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(34(56)27(54)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)69-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Huachucensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Angiopteris Caudatiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Anomospermum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Baptisia Lecontii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Centaurea Aemulans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Clarkia Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dahlstedtia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Daphne Papyracea (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Erinus Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Geranium Macrorrhizum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Guettarda Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Gypothamnium Pinifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hypolaena Fastigiata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Maclura Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Mimosa Invisa (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pedicularis Densispica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Penianthus Zenkeri (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Randia Longispina (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Ruscus Aculeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Senecio Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Solanum Chacoense (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Tulipa Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients