Chinensiolide E
PubChem CID: 16091565
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| Compound Synonyms | CHINENSIOLIDE E, [(2R,3S,4S,5R,6R)-6-[[(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate, ((2R,3S,4S,5R,6R)-6-(((3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4-dihydroxy-5-(2-(4-hydroxyphenyl)acetyl)oxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate, CHEMBL507663, 915096-33-2 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C37H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDSPNUSHQQYFSK-MCOQXLJUSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -3.929 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.327 |
| Compound Name | Chinensiolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.984926000000002 |
| Inchi | InChI=1S/C37H42O13/c1-18-24-12-13-37(3,45)25-16-26(19(2)30(25)33(24)50-35(18)44)47-36-34(49-29(41)15-21-6-10-23(39)11-7-21)32(43)31(42)27(48-36)17-46-28(40)14-20-4-8-22(38)9-5-20/h4-11,24-27,30-34,36,38-39,42-43,45H,1-2,12-17H2,3H3/t24-,25+,26-,27+,30-,31+,32-,33-,34+,36+,37+/m0/s1 |
| Smiles | C[C@]1(CC[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)OC(=O)CC6=CC=C(C=C6)O)OC(=O)C2=C)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