6-Geranyl-3',5,5',7-Tetrahydroxy-4'-Methoxyflavanone
PubChem CID: 57520592
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| Compound Synonyms | CHEMBL2011405, 6-geranyl-3',5,5',7-tetrahydroxy-4'-methoxyflavanone, 2-(3,5-dihydroxy-4-methoxyphenyl)-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, SCHEMBL18037684, SCHEMBL18037685, BDBM50380204 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, Q9N1N9 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.8 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMGRYHOHJJROMP-OVCLIPMQSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.216 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.701 |
| Compound Name | 6-Geranyl-3',5,5',7-Tetrahydroxy-4'-Methoxyflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.112808709090911 |
| Inchi | InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-23-24(25(17)31)19(28)13-22(33-23)16-10-20(29)26(32-4)21(30)11-16/h6,8,10-12,22,27,29-31H,5,7,9,13H2,1-4H3/b15-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C(=C3)O)OC)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all