Ixerochinoside
PubChem CID: 11158258
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| Compound Synonyms | ixerochinoside, ((2R,3S,4S,5R,6R)-6-(((3aR,4R,6aR,8S,9aR,9bR)-4-(2-(4-hydroxyphenyl)acetyl)oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate, [(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate, CHEMBL455771, 853398-52-4 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C37H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMUFZGUGGDDWBV-ITNUQCNVSA-N |
| Fcsp3 | 0.4324324324324324 |
| Logs | -3.034 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.959 |
| Compound Name | Ixerochinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7393268000000015 |
| Inchi | InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1 |
| Smiles | C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all