4'-Isobutyrylhomoeriodictyol
PubChem CID: 44576022
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| Compound Synonyms | CHEMBL490162, 4'-Isobutyrylhomoeriodictyol, DTXSID201116575, BDBM50384791, 140163-21-9, 4-[(2S)-3,4-Dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2-methoxyphenyl 2-methylpropanoate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P59538 |
| Iupac Name | [4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT3971 |
| Xlogp | 3.5 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGCZWOGVHOOOEO-INIZCTEOSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.026 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.182 |
| Compound Name | 4'-Isobutyrylhomoeriodictyol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.510101488888889 |
| Inchi | InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1 |
| Smiles | CC(C)C(=O)OC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriodictyon Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all