Fucatoside C
PubChem CID: 44254788
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| Compound Synonyms | FUCATOSIDE C, ((2R,3R,4S,5R,6R)-4,5-bis(((2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-4,5-bis[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1077923, 1176306-08-3 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4,5-bis[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C33H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOOONRUWDVUFHP-QNXTZJCGSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.901 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.246 |
| Compound Name | Fucatoside C |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.453585230769233 |
| Inchi | InChI=1S/C33H42O19/c34-11-22-24(50-23(41)6-3-16-1-4-18(37)20(39)9-16)25(51-30-27(42)32(44,12-35)14-47-30)26(52-31-28(43)33(45,13-36)15-48-31)29(49-22)46-8-7-17-2-5-19(38)21(40)10-17/h1-6,9-10,22,24-31,34-40,42-45H,7-8,11-15H2/b6-3+/t22-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33+/m1/s1 |
| Smiles | C1[C@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@](CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)(CO)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