Erythribyssin F
PubChem CID: 46210586
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| Compound Synonyms | ERYTHRIBYSSIN F, 2-(2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carboxylate, 2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid, 2-[2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carboxylate, 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid, CHEMBL1095261 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;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-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMORUTGUQMSNPM-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Erythribyssin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.390421916129034 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-15-11-18(21(28)12-20(15)27)24-22(25(29)30)17-9-10-19(26)16(23(17)31-24)8-6-14(3)4/h5-6,9-12,26-28H,7-8H2,1-4H3,(H,29,30) |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients