alpha-Liriodenolide
PubChem CID: 185837
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| Compound Synonyms | alpha-Liriodenolide, 56064-70-1, [(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] acetate, Naphtho(1,2-b)furan-2(3H)-one, 4-(acetyloxy)-3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aR-(3aalpha,4beta,5abeta,6beta,9aalpha,9bbeta))-, ((3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo(g)(1)benzofuran-4-yl) acetate, DTXSID40971442, 6-Hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,5a,6,7,9a,9b-decahydronaphtho[1,2-b]furan-4-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]C)[C@H]O)CC=C[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCCCC3CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1CCC=CC12 |
| Inchi Key | AKSKHQQIZQNYLX-MMCSFCSJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | liriodenolide, alpha, α-liriodenolide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC=C(C)C, CO |
| Compound Name | alpha-Liriodenolide |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h5,11-15,19H,2,6-7H2,1,3-4H3/t11-,12-,13-,14-,15+,17+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H]([C@@H](C2)OC(=O)C)C(=C)C(=O)O3)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788172362461