4',5'-Dihydropsoralen
PubChem CID: 151467
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| Compound Synonyms | 4',5'-Dihydropsoralen, 2,3-dihydrofuro[3,2-g]chromen-7-one, 7535-48-0, 1I75S82SD2, Psoralen, derivative of, UNII-1I75S82SD2, DTXSID60226325, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-, 2,3-DIHYDROFURO(3,2-G)CHROMEN-7-ONE, 2,3-DIHYDRO-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, SCHEMBL3277376, DTXCID60148816, CHEBI:230724, VXGRJERITKFWPL-UHFFFAOYSA-N, 2,3-dihydrouro[3,2-g]chromen-7-one, 2,3-dihydro-7h-furo[3,2-g]chromen-7-one, AK-693/40962741 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)CCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | 4',5'-dihydropsoralen 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. 4',5'-dihydropsoralen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4',5'-dihydropsoralen can be found in fig, which makes 4',5'-dihydropsoralen a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydrofuro[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Inchi Key | VXGRJERITKFWPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-, 4',5'-dihydropsoralen |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 4',5'-Dihydropsoralen |
| Exact Mass | 188.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2 |
| Smiles | C1COC2=C1C=C3C=CC(=O)OC3=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all