Saikosaponin A
PubChem CID: 167928
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| Compound Synonyms | Saikosaponin A, 20736-09-8, UNII-09O6CAG7JV, 09O6CAG7JV, CHEBI:8996, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-, beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL 6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,7-b)furan-2,8-dione, (3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione, Saikosaponin A (Standard), SCHEMBL179964, CHEMBL3542194, HY-N0246R, DTXSID00942951, KYWSCMDFVARMPN-MSSMMRRTSA-N, HMS3886G06, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, HY-N0246, s5466, AKOS015896720, saikosaponin a from bupleurum falcatnum, CCG-270464, OS09826, (3b,4a,16b)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-y16-deoxy-3-O-b-D-glucopyranosyl-b-D-fucoside, 1ST40073, MS-31419, A3408, CS-0008277, C08975, Q7499688, 16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYWSCMDFVARMPN-MSSMMRRTSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.637 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.567 |
| Synonyms | saikosaponin a |
| Functional Groups | CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Saikosaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.873756600000002 |
| Inchi | InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Aureum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Chaishoui (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bupleurum Flacatum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Bupleurum Hamiltonii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Bupleurum Longicaule (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Bupleurum Rotundifolium (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Clinopodium Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9332001 - 27. Outgoing r'ship
FOUND_INto/from Craspidospermum Verticillatum (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Ganophyllum Falcatum (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Polygonatum Falcatum (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Polygonum Chinense (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Ribes Fasciculatum (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Vernonia Chinense (Plant) Rel Props:Reference: