Abyssinoflavanone Vii
PubChem CID: 16737250
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| Compound Synonyms | abyssinoflavanone VII, CHEMBL229220, (2S)-5,7-dihydroxy-2-(4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, BDBM50212393, 943515-83-1 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, n.a. |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZUJHUDJFJCWMT-BPARTEKVSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.773 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.284 |
| Compound Name | Abyssinoflavanone Vii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.713908212903227 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-11,19,22,26-28,30H,3,6,9,12H2,1-2,4H3/t19?,22-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)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 Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all