Citrusoside B
PubChem CID: 50901241
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| Compound Synonyms | Citrusoside B, CHEMBL1651085, CHEBI:70470, 1-O-((E,3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro(3,2-g)chromen-4-yl)oxyoct-6-en-3-yl) 5-O-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methyl) 3-hydroxy-3-methylpentanedioate, 1-O-[(E,3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate, BDBM50335595, Q27138807, 1255789-52-6 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P81908 |
| Iupac Name | 1-O-[(E,3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C36H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBQMQNATXUCNPX-RCRVUDQWSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.054 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.444 |
| Compound Name | Citrusoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 720.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.441670450980396 |
| Inchi | InChI=1S/C36H48O15/c1-19(2)48-34-32(42)31(41)30(40)25(50-34)18-47-28(38)16-36(6,44)17-29(39)51-26(35(4,5)43)9-7-20(3)11-13-46-33-21-8-10-27(37)49-24(21)15-23-22(33)12-14-45-23/h8,10-12,14-15,19,25-26,30-32,34,40-44H,7,9,13,16-18H2,1-6H3/b20-11+/t25-,26-,30-,31+,32-,34-,36?/m1/s1 |
| Smiles | CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O[C@H](CC/C(=C/COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)/C)C(C)(C)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all