Ligurobustoside O
PubChem CID: 10348959
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LIGUROBUSTOSIDE O, [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3R,4R,5R,6R)-6-((2E)-3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL505924, 583058-09-7 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C31H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGBXTEQHQHJRAF-GIFALGDASA-N |
| Fcsp3 | 0.5483870967741935 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Ligurobustoside O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.263 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.268025890909094 |
| Inchi | InChI=1S/C31H42O13/c1-16(2)21(34)11-5-17(3)13-14-40-30-27(39)29(44-31-26(38)25(37)24(36)18(4)41-31)28(22(15-32)42-30)43-23(35)12-8-19-6-9-20(33)10-7-19/h6-10,12-13,18,22,24-33,36-39H,1,5,11,14-15H2,2-4H3/b12-8+,17-13+/t18-,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]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/CCC(=O)C(=C)C)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