Burrodin
PubChem CID: 177140
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| Compound Synonyms | Burrodin, 20555-02-6, CHEBI:69343, CHEMBL509159, (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione, DTXSID40174557, 10alphaH-Ambros-11(13)-en-12-oic acid, 2alpha,8beta-dihydroxy-4-oxo-, gamma-lactone, 2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone, (3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione, (3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione, Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-, Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8beta,9aalpha))-, (3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno(6,5-b)furan-2,5-dione, (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,7-b)furan-2,8-dione, Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-, Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, [3aR-(3a.alpha.,4a.beta.,7.alpha.,7a.alpha.,8.beta.,9a.alpha.)]-, DTXCID9097048, BDBM50269679, Q27137684, 2a,8b-Dihydroxy-4-oxo-10alphah-ambros-11(13)-en-12-Oate g-lactone, 2a,8b-Dihydroxy-4-oxo-10alphah-ambros-11(13)-en-12-Oic acid g-lactone, 2alpha,8beta-Dihydroxy-4-oxo-10alphah-ambros-11(13)-en-12-Oate gamma-lactone, (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., P35354 |
| Iupac Name | (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSNYUOAAQCCKRP-UGKIOTTESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.89 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.702 |
| Compound Name | Burrodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3481902 |
| Inchi | InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all