Linifolin A
PubChem CID: 442272
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| Compound Synonyms | Linifolin A, Linifoline A, 5988-99-8, PF 57, NSC 153859, CHEBI:6478, CHEMBL270297, [(3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate, Azuleno(6,50b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4beta,4abeta,7aalpha,8alpha,9abeta))-, (3aR,4R,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate, AC1L9CIZ, ((3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno(6,5-b)furan-9-yl) acetate, (3AR,4R,4ar,7as,8R,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2H,3H,3ah,4H,4ah,5H,7ah,8H,9H,9ah-azuleno(6,5-b)furan-4-yl acetic acid, (3AR,4R,4ar,7as,8R,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2H,3H,3ah,4H,4ah,5H,7ah,8H,9H,9ah-azuleno[6,5-b]furan-4-yl acetic acid, AKOS040752585, C09496, Q27107218 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCNRYQODUSSOKC-JKSXDGAISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.077 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.404 |
| Compound Name | Linifolin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3446203999999997 |
| Inchi | InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all