6Beta,7Beta-Epoxy-8-Epi-Splendoside
PubChem CID: 11166049
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| Compound Synonyms | 6beta,7beta-epoxy-8-epi-splendoside, Methyl (1S,2S,4S,5S,6S,7S)-5-hydroxy-5-(hydroxymethyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate, methyl (1aS,1bS,5S,5aS,6S,6aS)-6-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1b,5,5a,6a-tetrahydro-1aH-oxireno(3,4)cyclopenta(1,3-d)pyran-2-carboxylate, methyl (1aS,1bS,5S,5aS,6S,6aS)-6-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-2-carboxylate, methyl (1S,2S,4S,5S,6S,7S)-5-hydroxy-5-(hydroxymethyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,8-dioxatricyclo(4.4.0.02,4)dec-9-ene-10-carboxylate, CHEMBL514583 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,2S,4S,5S,6S,7S)-5-hydroxy-5-(hydroxymethyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C17H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHTGZWDWDCHEOX-HWCJXECGSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.129 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.488 |
| Compound Name | 6Beta,7Beta-Epoxy-8-Epi-Splendoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.24922459999999946 |
| Inchi | InChI=1S/C17H24O12/c1-25-14(23)5-3-26-15(8-7(5)12-13(28-12)17(8,24)4-19)29-16-11(22)10(21)9(20)6(2-18)27-16/h3,6-13,15-16,18-22,24H,2,4H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,15+,16+,17-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]2(CO)O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all