Gustastatin
PubChem CID: 11757435
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| Compound Synonyms | Gustastatin, CHEBI:67822, [3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate, (3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl) 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate, Methyl 3-(2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyloxy)-2-methoxy-6-(2-oxoheptyl)benzoic acid, Methyl 3-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyloxy]-2-methoxy-6-(2-oxoheptyl)benzoic acid, CHEMBL481267, Q27136298, 720698-33-9 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHOVJOXBAHBKGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -1.682 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.114 |
| Compound Name | Gustastatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.284942400000003 |
| Inchi | InChI=1S/C31H40O9/c1-6-8-10-12-22(32)14-20-16-24(37-3)18-26(34)28(20)31(36)40-25-17-21(15-23(33)13-11-9-7-2)29(30(35)39-5)27(19-25)38-4/h16-19,34H,6-15H2,1-5H3 |
| Smiles | CCCCCC(=O)CC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)OC)C(=O)OC)CC(=O)CCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cupania Cinerea (Plant) Rel Props:Source_db:npass_chem_all