Burttinone
PubChem CID: 42607959
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| Compound Synonyms | burttinone, CHEMBL515837, 5,7-Dihydroxy-4'-methoxy-3'-prenyl-5'-[(3-methyl-2-butenyl)phenyl]flavanone, 5,7-Dihydroxy-4'-methoxy-3'-prenyl-5'-((3-methyl-2-butenyl)phenyl)flavanone, (2S)-5,7-dihydroxy-2-(3-((E)-3-hydroxy-3-methylbut-1-enyl)-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, BDBM50274992, LMPK12140350, 213819-43-3 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.0 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOBWTYODGOYWRC-UVIRAJKCSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.457 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.67 |
| Compound Name | Burttinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.665924000000001 |
| Inchi | InChI=1S/C26H30O6/c1-15(2)6-7-16-10-18(11-17(25(16)31-5)8-9-26(3,4)30)22-14-21(29)24-20(28)12-19(27)13-23(24)32-22/h6,8-13,22,27-28,30H,7,14H2,1-5H3/b9-8+/t22-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(C)(C)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all