(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
PubChem CID: 11458
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| Compound Synonyms | melibiose, Galalpha1-6Glcbeta, 6-O-beta-D-Galactopyranosyl-D-galactose, Gal-alpha1-6-Glc-beta, CHEBI:61827, alpha-D-Galp-(1->6)-beta-D-Glcp, (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, 13299-21-3, 585-99-9, O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose, 6-[[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, hydrate, beta-melibiose, 1ugy, Gala1-6Glcb, ?-MELIBIOSE, Epitope ID:167069, SCHEMBL38974, DLRVVLDZNNYCBX-ZZFZYMBESA-N, DTXSID701267541, 13299-20-2, CCG-214467, AS-79432, DA-65329, NS00043089, 6-O-alpha-D-galactopyranosyl-beta-D-glucopyranose, Q662425, 6-O-I+/--D-Galactopyranosyl-I(2)-D-glucopyranose, beta-D-Glucopyranose, 6-O-alpha-D-galactopyranosyl-, alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranose, (2R,3R,4S,5S,6R)-6-((((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLRVVLDZNNYCBX-ZZFZYMBESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.323 |
| Rotatable Bond Count | 4.0 |
| Logd | -3.032 |
| Synonyms | melibiose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)O, CO[C@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 1.6596586 |
| Inchi | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18942841 - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150