Psoralen
| PubChem CID | 6199 |
| Molecular Formula | C11H6O3 |
| Structure |
|
| Synonyms |
Psoralen
66-97-7 Ficusin 7H-Furo[3,2-g]chromen-7-one Furocoumarin Psoralene 7H-Furo[3,2-g][1]benzopyran-7-one Psorline-P furo[3,2-g]chromen-7-one 6,7-Furanocoumarin Furo(3,2-g)-coumarin Furo(2',3',7,6)coumarin Furo(4',5',6,7)coumarin Furo[3,2-g]coumarin NSC 404562 CCRIS 4343 Manaderm Furo[2',3':7,6]coumarin Furo[4',5':6,7]coumarin KTZ7ZCN2EX UNII-KTZ7ZCN2EX 7H-Furo(3,2-g)(1)benzopyran-7-one HSDB 3528 7H-Furo[3,2-g]benzopyran-7-one EINECS 200-639-7 6-Hydroxy-5-benzofuranacrylic acid beta-lactone NSC-404562 BRN 0152784 Furo[2'.3':7.6]coumarin 5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone CHEBI:27616 6-hydroxy-5-benzofuranacrylic acid delta-lactone CHEMBL164660 2H-furo[3,2-g]chromen-2-one 2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, delta-lactone DTXSID00216205 6-hydroxy-5-benzofuranacrylic acid gamma-lactone 5-19-04-00445 (Beilstein Handbook Reference) TNP00293 MFCD00010520 3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone PSORALEN (USP-RS) PSORALEN [USP-RS] furo(2',3':7,6)coumarin furo(4',5':6,7)coumarin 7H-Furo(3,2-g)chromen-7-one C11H6O3 furo furano[3,2-g]chromen-2-one Psoralene (DCF) Manaderm (TN) Psoralen,(S) Psoralen, 97% Furo[4',7]coumarin PHYTOALEXIN-CMPD PSORALEN [HSDB] PSORALEN [MI] PSORALEN [WHO-DD] Oprea1_841692 SCHEMBL17835 Psoralen, analytical standard MLS001304059 MEGxp0_001172 Psoralen, >=99% (HPLC) ACon1_001579 pyrano[5,6-f]benzofuran-7-one DTXCID60138696 HMS2267L05 BCP04177 HY-N0053 7H-Furo[3,2-g]chromen-7-one # BDBM50331544 NSC404562 s4737 STL564822 AKOS004110987 AC-7968 CCG-266472 CS-3756 FURO(2',3':7',6)COUMARIN NCGC00017351-01 NCGC00017351-02 NCGC00017351-03 NCGC00017351-07 NCGC00142529-01 AS-59034 SMR000112587 NS00015842 P2077 7H-Furo[3,2-g][1]benzopyran-7-one, 9CI 6-hydroxy-5-benzofuranacrylic Acid deta-lacton C09305 D08450 P-7850 A835599 Q417788 BRD-K47264279-001-01-4 BRD-K47264279-001-08-9 5-Benzofuranacrylic acid, 6-hydroxy-, .delta.-lactone Z1201617131 6-HYDROXY-5-BENZOFURANACRYLIC ACID .DELTA.-LACTONE 2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, .delta.-lactone InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6 |
Computed Descriptors
| IUPAC Name | furo[3,2-g]chromen-7-one |
| SMILES | C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 |
| Canonical SMILES | C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 |
| InChI | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H |
| InChIKey | ZCCUUQDIBDJBTK-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 186.16 g/mol |
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 186.032 |
| Monoisotopic Mass | 186.032 |
| Topological Polar Surface Area | 39.4 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 284 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Annotation
1 pairs of Verified P450 and Psoralen
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Papilio polyxenes | CYP6B1 | X |