Isoerysenegalensein E
PubChem CID: 5318561
Connections displayed (default: 10).
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| Compound Synonyms | Isoerysenegalensein E, 478158-77-9, 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one, CHEMBL559714, DUA15877, HY-N3484, AKOS032948331, FS-8654, DA-64536, 5,7-DIHYDROXY-6-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHYBVRYBSLBMGT-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.382 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.647 |
| Compound Name | Isoerysenegalensein E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.393692883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Lysistemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Variegate (Plant) Rel Props:Source_db:npass_chem_all