Fucatoside B
PubChem CID: 44254789
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | FUCATOSIDE B, ((2R,3R,4S,5R,6R)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-2-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1077834, 1176306-07-2 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C33H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPMUODHYYRGJOK-LXOFMWEESA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.257 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.334 |
| Compound Name | Fucatoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 742.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3305852307692336 |
| Inchi | InChI=1S/C33H42O19/c34-11-22-26(50-23(41)6-3-15-1-4-17(36)19(38)9-15)27(51-32-29(44)33(45,13-35)14-48-32)28(52-30-25(43)24(42)21(40)12-47-30)31(49-22)46-8-7-16-2-5-18(37)20(39)10-16/h1-6,9-10,21-22,24-32,34-40,42-45H,7-8,11-14H2/b6-3+/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Omeiense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all