Araloside A
PubChem CID: 10079497
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| Compound Synonyms | Araloside A, 7518-22-1, Chikusetsusaponin-IV, Chikusetsusaponin IV, CHEBI:67975, Chikusetsusaponin 4, (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid, 32BF7Y358G, Araloside A (Standard), SCHEMBL5927782, CHEMBL1773982, HY-N2115R, DTXSID801045681, GLXC-14780, beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-, HY-N2115, AKOS037515071, DA-62265, MS-31733, CS-0018636, C17540, Q15410268, (3beta)-28-(beta-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C47H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQSFNXMDCOFFGW-GNDIVNLPSA-N |
| Fcsp3 | 0.9148936170212766 |
| Logs | -3.721 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.965 |
| Compound Name | Araloside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.698264200000004 |
| Inchi | InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all