8-Angeloylegelolide
PubChem CID: 131752230
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| Compound Synonyms | 8-Angeloylegelolide, 8a-Angeloyloxy-3-oxaartabsin, CHEBI:175420, (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) (E)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3CCCC3C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OCCCC)O)ccCC7CC)C=O)O5)))))coc5))C)))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cycloheptafurans |
| Description | Constituent of Achillea millefolium (yarrow). 8-Angeloylegelolide is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCC3COCC3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) (E)-2-methylbut-2-enoate |
| Class | Cycloheptafurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCc3cocc3C2O1 |
| Inchi Key | UUYOHEAYCPQMKY-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 8-Angeloylegelolide, 8a-Angeloyloxy-3-oxaartabsin, 9-Hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl (2E)-2-methylbut-2-enoic acid, 8-angeloyl egelolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC(C)=O, coc |
| Compound Name | 8-Angeloylegelolide |
| Kingdom | Organic compounds |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(C2=COC(=C2C3C1C(C(=O)O3)C)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cycloheptafurans |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788172362089