Ergolide
PubChem CID: 185786
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| Compound Synonyms | Ergolide, 54999-07-4, Dihydrobigelovin, [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate, CHEBI:69340, (3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate, (3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione, Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta), ((3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,5-b)furan-9-yl) acetate, (3aR,4S,4aR,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno(6,5-b)furan-4-yl acetate, CHEMBL515974, DTXSID80970353, HY-N6893, AKOS040740783, MS-24435, CS-0100503, F82434, AO-761/21247001, Q27137681, 4a,8-Dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P35354 |
| Iupac Name | [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCDZXDWMCKMXFF-MMLVVLEOSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.153 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.725 |
| Compound Name | Ergolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6784196000000002 |
| Inchi | InChI=1S/C17H22O5/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/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=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 Inula Falconeri (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all