4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2H-furo[2,3-f]chromen-7(3H)-one
PubChem CID: 21592418
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| Compound Synonyms | CHEMBL1277858, BDBM50330761, 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2H-furo[2,3-f]chromen-7(3H)-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQVNGPCRGYMCIR-UHFFFAOYSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.948 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.399 |
| Compound Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2H-furo[2,3-f]chromen-7(3H)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.741492883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)16-11-18(25(3,4)29)30-23(16)20-15(12-19(27)31-24(20)21)14-8-6-5-7-9-14/h5-9,12-13,18,28-29H,10-11H2,1-4H3 |
| Smiles | CC(C)CC(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(C)O)C(=CC(=O)O2)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all