(2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
PubChem CID: 16737096
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| Compound Synonyms | CHEMBL389650, BDBM50212389 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.1 |
| Molecular Formula | C22H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXJNLOCPZJNQMY-IBGZPJMESA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.215 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.936 |
| Compound Name | (2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.588372511111111 |
| Inchi | InChI=1S/C22H20O5/c1-12(2)3-4-13-7-15(8-14-5-6-26-22(13)14)19-11-18(25)21-17(24)9-16(23)10-20(21)27-19/h3,5-10,19,23-24H,4,11H2,1-2H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=CC(=C1)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C=CO2)C |
| Nring | 4.0 |
| 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