Bigelovin
PubChem CID: 3080597
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| Compound Synonyms | Bigelovin, 3668-14-2, 6-O-acetylmexicanin, CHEBI:69337, [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate, DTXSID80190130, (3ar,4s,4ar,7ar,8r,9as)-4a,8-Dimethyl-3-Methylidene-2,5-Dioxo-2,3,3a,4,4a,5,7a,8,9,9a-Decahydroazuleno[6,5-B]furan-4-Yl Acetate, 6alpha,8alpha-dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-oic acid-12,8-lactone acetate, Ambrosa-2,11(13)-dien-12-oic acid, 6alpha,8alpha-dihydroxy-4-oxo-, 12,8-lactone, acetate, Bigelovin?, 3ozj, ((3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno(6,5-b)furan-9-yl) acetate, (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno(6,5-b)furan-4-yl acetate, CHEMBL486997, DTXCID90112621, AKOS040763664, DA-61663, MS-24395, HY-116506, CS-0065662, F82266, Q27137678, 6a,8a-Dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-Oate-12,8-lactone acetate, 6a,8a-Dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-Oic acid-12,8-lactone acetic acid, 6alpha,8alpha-Dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-Oate-12,8-lactone acetate, 6alpha,8alpha-Dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-Oic acid-12,8-lactone acetic acid |
|---|---|
| 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., P19793 |
| Iupac Name | [(3aS,5R,5aR,8aR,9S,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-MMLVVLEOSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.886 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.012 |
| Compound Name | Bigelovin |
| 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 | -2.3446204000000006 |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all