Ligurobustoside E
PubChem CID: 10348735
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| Compound Synonyms | ligurobustoside E, ((2R,3R,4S,5R,6R)-6-((2E)-3,7-dimethylocta-2,6-dienoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL510209, 189276-30-0 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C31H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCYQWZYCPAUUAA-SGHJIFKXSA-N |
| Fcsp3 | 0.5806451612903226 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Ligurobustoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 608.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.09387801395349 |
| Inchi | InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-28(38)29(43-31-27(37)26(36)24(34)19(4)41-31)25(35)22(42-30)16-40-23(33)13-10-20-8-11-21(32)12-9-20/h6,8-14,19,22,24-32,34-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients