Broussonol E
PubChem CID: 10343070
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| Compound Synonyms | Broussonol E, Papyriflavonol A, CHEBI:66727, 363134-28-5, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, 2-(3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, CHEMBL457303, SCHEMBL25404646, BDBM50486898, HY-N10904, LMPK12112289, DA-51428, CS-0637509, Q27135348, 3,5,7,3',4'-pentahydroxy-6,5'-di-(3-methyl-2-butenyl)flavone, 5,7,3',4'-tetrahydroxy-6,5'-di-(gamma,gamma-dimethylallyl)-flavonol, 5,7,3',4'-tetrahydroxy-6,5'-di-(gamma,gammadimethylallyl)-flavonol |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07265, O43451, Q2KIM0, C0HJB3 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT497 |
| Xlogp | 6.0 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQBROFAEMRVICP-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.144 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.674 |
| Compound Name | Broussonol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.025751200000001 |
| Inchi | InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all