Hosenkoside F
PubChem CID: 125181875
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| Compound Synonyms | Hosenkoside F, 160896-45-7, HosenkosideF, HY-N2241, AKOS037515121, DA-64242, MS-31775, CS-0019564, Hosenkoside F (Synonyms: (+)-Hosenkoside F) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC24)C3)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@@H]OC6))[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H80O19 |
| Scaffold Graph Node Bond Level | C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 |
| Inchi Key | XSQFDXNJFMCRGJ-AEXYCVCISA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | hosenkoside f |
| Functional Groups | CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Hosenkoside F |
| Exact Mass | 948.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 949.1 |
| 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/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1-5H3/t22-,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-/m1/s1 |
| Smiles | C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)CO2 |
| 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 Impatiens Balsamina (Plant) Rel Props:Reference:ISBN:9788172362300