Jujuboside D
PubChem CID: 53399223
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| Compound Synonyms | Jujuboside D, 55466-04-1, Jujuboside A1, 194851-84-8, LS-15516, DB-052737, 2-[(4-{[4,5-DIHYDROXY-6-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-3-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5-HYDROXY-2-{[16-HYDROXY-2,6,6,10,16-PENTAMETHYL-18-(2-METHYLPROP-1-EN-1-YL)-19,21-DIOXAHEXACYCLO[18.2.1.0(1),(1)?.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]TRICOSAN-7-YL]OXY}OXAN-3-YL)OXY]-6-METHYLOXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 84.0 |
| Description | Isolated from seeds of Zizyphus jujuba (Chinese date). Jujuboside A is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C58H94O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVKRFLVYJLIZFD-UHFFFAOYSA-N |
| Fcsp3 | 0.9655172413793104 |
| Rotatable Bond Count | 13.0 |
| Synonyms | Jujuboside A |
| Compound Name | Jujuboside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.6 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1206.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1207.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.447056800000006 |
| Inchi | InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients