Epoxygaertneroside
PubChem CID: 44559442
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| Compound Synonyms | Epoxygaertneroside, methyl (1aS,1bS,5R,5aS,6R,6aS)-4'-(hydroxy-(4-hydroxyphenyl)methyl)-5'-oxo-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(1b,5,5a,6a-tetrahydro-1aH-oxireno(3,4)cyclopenta(1,3-d)pyran-6,2'-furan)-2-carboxylate, methyl (1aS,1bS,5R,5aS,6R,6aS)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-6,2'-furan]-2-carboxylate, methyl (1S,2S,4S,5R,6S,7R)-4'-(hydroxy-(4-hydroxyphenyl)methyl)-5'-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(3,8-dioxatricyclo(4.4.0.02,4)dec-9-ene-5,2'-furan)-10-carboxylate, methyl (1S,2S,4S,5R,6S,7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate, CHEMBL504515, 497178-49-1 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2S,4S,5R,6S,7R)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFWOLYYFIRMHLG-QMTFEAEYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.037 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.061 |
| Compound Name | Epoxygaertneroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1698752000000026 |
| Inchi | InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-19(32)18(31)17(30)13(7-27)37-25)15-14(12)20-21(38-20)26(15)6-11(23(34)40-26)16(29)9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/t13-,14-,15-,16?,17-,18+,19-,20+,21+,24-,25+,26-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@@]24C=C(C(=O)O4)C(C5=CC=C(C=C5)O)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all