SaikosaponinC
PubChem CID: 46783811
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| Compound Synonyms | SaikosaponinC, QEJKVPWQUWSLGH-PNSGDKOLSA-N, MFCD31729221, AKOS025311466, AC-34066 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CCC3CCCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CCCC[C@]6C)CO)))CCCC6C=CCC6C)C[C@@H]CC6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))C[C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OCC3CCCC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)O3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,6R)-3,4,5-trihydroxy-6-[[(2S,9R,10S)-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]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O18 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CCCC(COC5CCC(OC6CCCCO6)CO5)O4)CCC3C12 |
| Inchi Key | QEJKVPWQUWSLGH-PNSGDKOLSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | saikosaponin c |
| Functional Groups | CC=CC, CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](OC)OC |
| Compound Name | SaikosaponinC |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36?,37+,38+,39+,40+,41-,43?,44-,45?,46?,47?,48?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H](C([C@@H](O3)O[C@H]4CCC5(C([C@]4(C)CO)CCC6(C5C=CC78C6(C[C@@H](C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O |
| 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 Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9788185042084