Cordatolide E
PubChem CID: 467235
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| Compound Synonyms | Cordatolide E, 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2,10-trimethyl-9,10-dihydropyrano[2,3-f]chromen-8-one, 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2,10-trimethyl-9,10-dihydropyrano(2,3-f)chromen-8-one, CHEMBL462029, NSC692295, NSC-692295, 5-hydroxy-6-(3-hydroxy-2-methyl-butanoyl)-2,2,10-trimethyl-9,10-dihydropyrano[2,3-f]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2,10-trimethyl-9,10-dihydropyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBTZYMZAMUEVJB-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.605 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.906 |
| Compound Name | Cordatolide E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9561864307692316 |
| Inchi | InChI=1S/C20H24O6/c1-9-8-13(22)25-19-14(9)18-12(6-7-20(4,5)26-18)17(24)15(19)16(23)10(2)11(3)21/h6-7,9-11,21,24H,8H2,1-5H3 |
| Smiles | CC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all