(2S)-5,7,3',5'-Tetrahydroxy-8-[3'',8''-Dimethylocta-2''(E),7''-Dienyl]Flavonone
PubChem CID: 51041756
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| Compound Synonyms | CHEBI:70020, CHEMBL1689342, (2S)-5,7,3',5'-tetrahydroxy-8-[3'',8''-dimethylocta-2''(E),7''-dienyl]flavonone, (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-5,7,3',5'-Tetrahydroxy-8-(3'',8''-Dimethylocta-2''(E),7''-Dienyl)Flavonone, (2S)-2-(3,5-dihydroxyphenyl)-8-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3,5-dihydroxyphenyl)-8-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, BDBM50339153, Q27138361, (2S)-5,7,3'',5''-tetrahydroxy-8-[3'''',8''''-dimethylocta-2''''(E),7''''-dienyl]flavonone |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9UNQ0 |
| Iupac Name | (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1422 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUAHQWHCZQIDAM-KETROQBRSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.103 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.041 |
| Compound Name | (2S)-5,7,3',5'-Tetrahydroxy-8-[3'',8''-Dimethylocta-2''(E),7''-Dienyl]Flavonone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.028908212903227 |
| Inchi | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all