Nonioside B
PubChem CID: 44423073
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| Compound Synonyms | Nonioside B, UNII-506E4PD858, 506E4PD858, 255904-23-5, 2,6-di-O-(beta-D-glucopyranosyl)-1-O-octanoyl-beta-D-glucopyranose, 2,6-DI-O-(.BETA.-D-GLUCOPYRANOSYL)-1-O-OCTANOYL-.BETA.-D-GLUCOPYRANOSE, CHEMBL227404, SCHEMBL6139495, Q27260762 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Fatty acyl glycosides of mono- and disaccharides |
| Deep Smiles | CCCCCCCC=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of the fruit of Indian mulberry (Morinda citrifolia), a plant eaten as a famine food and occasionally as a staple in the Pacific region [DFC]. Nonioside B is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H46O17 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTKLGODDPZHEHZ-BBENIMTISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9615384615384616 |
| Logs | -1.593 |
| Rotatable Bond Count | 15.0 |
| Logd | -1.077 |
| Synonyms | Nonioside B, 2,6-di-o-(beta-d-glucopyranosyl)-1-o-octanoyl-beta-d-glucopyranose |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O[C@@H](C)OC, CO, CO[C@@H](C)OC |
| Compound Name | Nonioside B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 630.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -1.0211494000000034 |
| Inchi | InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Fatty acyl glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all