[2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate
PubChem CID: 11476642
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| Compound Synonyms | ARDISINONE B, CHEMBL456301, [2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate, 1-Undecanone, 11-[2-(acetyloxy)-6-hydroxyphenyl]-1-(2,6-dihydroxy-4-methoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[11-(2,6-dihydroxy-4-methoxyphenyl)-11-oxoundecyl]-3-hydroxyphenyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHZHIDWFRMUMQI-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [2-[11-(2,6-dihydroxy-4-methoxy-phenyl)-11-oxo-undecyl]-3-hydroxy-phenyl] Acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.27760710909091 |
| Inchi | InChI=1S/C26H34O7/c1-18(27)33-25-15-11-14-21(28)20(25)12-9-7-5-3-4-6-8-10-13-22(29)26-23(30)16-19(32-2)17-24(26)31/h11,14-17,28,30-31H,3-10,12-13H2,1-2H3 |
| Smiles | CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients