(2S)-5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone
PubChem CID: 10478289
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| Compound Synonyms | (2S)-5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone, (2S)-5,7-dihydroxy-2-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL4794693, CHEBI:193330, LMPK12140494, 460345-18-0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIMXACQKSLBLPF-QHCPKHFHSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.24 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.012 |
| Compound Name | (2S)-5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone |
| 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 | 0.0 |
| Esol | -6.365224000000001 |
| Inchi | InChI=1S/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3OC)O)C(C)(C)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients