(R)-Pabulenol
PubChem CID: 511358
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| Compound Synonyms | Gosferol, (R)-Pabulenol, 37551-62-5, 4-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one, 4-[(2-Hydroxy-3-methyl-3-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 4-[[(S)-2-Hydroxy-3-methyl-3-butenyl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 4-(2-Hydroxy-3-methylbut-3-enyloxy)-7H-furo[3,2-g]chromen-7-one, BVMOMQJYQYBMKL-UHFFFAOYSA-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2-hydroxy-3-methyl-3-buten-1-yl)oxy]-, CHEBI:174732, HY-N9523, AKOS040758096, FS-7354, DB-262803, CS-0198370, E88636, 4-(2-hydroxy-3-methyl-but-3-enoxy)furo[3,2-g]chromen-7-one, 4-(2-hydroxy-3-methylbut-3-enoxy)uro[3,2-g]chromen-7-one, 5-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2-hydroxy-3-methyl-3-butenyl)oxy]-, InChI=1/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3 |
|---|---|
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | (r)-pabulenol is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (r)-pabulenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (r)-pabulenol can be found in herbs and spices, which makes (r)-pabulenol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVMOMQJYQYBMKL-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.29 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.761 |
| Synonyms | Pabulenol |
| Compound Name | (R)-Pabulenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.571349838095238 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3 |
| Smiles | CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients