Elaeodendroside W
PubChem CID: 42636955
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ELAEODENDROSIDE W, CHEBI:65831, sarmentosigenin-3beta-O-[beta-allosyl-(1->4)-beta-6-deoxyalloside], (3beta,5beta,11alpha)-3-{[4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl]oxy}-5,11,14-trihydroxy-19-oxocard-20(22)-enolide, Sarmentosigenin-3b-O-(b-allosyl-(1->4)-b-6-deoxyalloside), Sarmentosigenin-3b-O-[b-allosyl-(1->4)-b-6-deoxyalloside], Sarmentosigenin-3beta-O-(beta-allosyl-(1->4)-beta-6-deoxyalloside), Sarmentosigenin-3I2-O-(I2-allosyl-(1->4)-I2-6-deoxyalloside), Sarmentosigenin-3I2-O-[I2-allosyl-(1->4)-I2-6-deoxyalloside], (3beta,5beta,11alpha)-3-((4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl)oxy)-5,11,14-trihydroxy-19-oxocard-20(22)-enolide, (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CHEMBL509894, Q27134324 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C35H52O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPFIWTDYADXSKF-PCUDRXQQSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -2.52 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.191 |
| Compound Name | Elaeodendroside W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8615670000000037 |
| Inchi | InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all