Eryvarin Q
PubChem CID: 10024310
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| Compound Synonyms | Eryvarin Q, 2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde, 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde, CHEMBL1094628 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBTONDTVKHYEIR-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Eryvarin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2653636000000015 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-7-16-11-19(23(29)12-22(16)28)25-20(13-26)17-9-10-21(27)18(24(17)30-25)8-6-15(3)4/h5-6,9-13,27-29H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all