Pumilin
PubChem CID: 6436294
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| Compound Synonyms | Pumilin, Pumilene, 1405-19-2, [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate, ((3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno(4,5-b)furan-5-yl) (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (3aR,4R,5R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-5-yl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, (3aR,4R,5R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-5-yl ester, (2Z)-, CHEMBL517308, (Z)-2-Methyl-2-butenoic acid (3aR)-2,3,3a,4,5,7,9a,9balpha-octahydro-4beta,9abeta-dihydroxy-6,9-dimethyl-3-met, [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLZLXIXUYNEOBA-MELKTAGESA-N |
| Fcsp3 | 0.45 |
| Logs | -2.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.825 |
| Compound Name | Pumilin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.032511800000001 |
| Inchi | InChI=1S/C20H22O7/c1-6-8(2)18(23)26-16-11(5)14-12(21)7-9(3)20(14,25)17-13(15(16)22)10(4)19(24)27-17/h6-7,13,15-17,22,25H,4H2,1-3,5H3/b8-6-/t13-,15-,16-,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berlandiera Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all