[3-(2-Acetyloxypentadecyl)-4-hydroxy-5-methoxyphenyl] acetate
PubChem CID: 71439480
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCCCCCCCcccOC=O)C)))ccc6O))OC))))))))OC=O)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(2-acetyloxypentadecyl)-4-hydroxy-5-methoxyphenyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OMHIXEBZMDUQSU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | ardisianol |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cO, cOC, cOC(C)=O |
| Compound Name | [3-(2-Acetyloxypentadecyl)-4-hydroxy-5-methoxyphenyl] acetate |
| Exact Mass | 450.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 450.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H42O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(31-20(2)27)17-22-18-24(32-21(3)28)19-25(30-4)26(22)29/h18-19,23,29H,5-17H2,1-4H3 |
| Smiles | CCCCCCCCCCCCCC(CC1=C(C(=CC(=C1)OC(=O)C)OC)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Reference:ISBN:9788185042084