Isopimpinellin
| PubChem CID | 68079 |
| Molecular Formula | C13H10O5 |
| Structure |
|
| Synonyms |
Isopimpinellin
482-27-9 5,8-Dimethoxypsoralen 5,8-Dimethoxypsoralene 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one 4,9-dimethoxyfuro[3,2-g]chromen-7-one 5,8-Dimethoxy-6,7-furanocoumarin 4,9-Dimethoxy-furo[3,2-g]chromen-7-one 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy- CCRIS 4347 NSC 217988 NSC 401288 UNII-20GCF755G6 ISO-PIMPINELLIN CHEBI:28853 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one 20GCF755G6 8-METHOXYBERGAPTEN NSC401288 5-METHOXYXANTHOTOXIN NSC-217988 NSC-401288 HSDB 8477 DTXSID30197457 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- 7H-Furo[3, 4,9-dimethoxy- MFCD00017407 4,9-dimethoxy-7H-furo(3,2-g)chromen-7-one 4,9-Dimethoxy-7H-furo(3,2-g)(1)benzopyran-7-one Dimethylpsoralen Isopimpinellin? Spectrum_000624 SpecPlus_000154 5, 8-Dimethoxypsoralene Spectrum2_000308 Spectrum3_001232 Spectrum4_001442 Spectrum5_000023 Oprea1_132007 Oprea1_593894 BSPBio_002704 KBioGR_001923 KBioSS_001104 SPECTRUM300012 MLS000876836 DivK1c_006250 SCHEMBL498907 SPBio_000276 CHEMBL140796 MEGxp0_000706 ACon1_002361 DFMAXQKDIGCMTL-UHFFFAOYSA- KBio1_001194 KBio2_001104 KBio2_003672 KBio2_006240 KBio3_002204 DTXCID40119948 DFMAXQKDIGCMTL-UHFFFAOYSA-N 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI) GLXC-14378 HMS2270M12 Isopimpinellin, analytical standard HY-N0769 BDBM50361386 CCG-38585 NSC217988 s9291 STK368476 AKOS000278000 Isopimpinellin (4,9-Dimethoxypsoralen) SDCCGMLS-0066520.P001 NCGC00095569-01 NCGC00095569-02 NCGC00095569-03 AC-34959 BS-16832 NCI60_003765 SMR000440593 4,9-Dimethoxy-7-oxofuro[3,2-g]chromene 1ST167825 4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one DB-051533 CS-0009794 I0861 NS00094672 5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one C02162 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one # Isopimpinellin - Angelica archangelica (angelica) SR-01000778471 Q-100529 Q6086206 SR-01000778471-2 BRD-K72253829-001-02-8 BRD-K72253829-001-03-6 BRD-K72253829-001-07-7 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI 5,8-Dimethoxypsoralen; 4,9-dimethoxyfuro[3,2-g]chromen-7-one InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 |
Computed Descriptors
| IUPAC Name | 4,9-dimethoxyfuro[3,2-g]chromen-7-one |
| SMILES | COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC |
| Canonical SMILES | COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC |
| InChI | InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 |
| InChIKey | DFMAXQKDIGCMTL-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 246.21 g/mol |
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 246.053 |
| Monoisotopic Mass | 246.053 |
| Topological Polar Surface Area | 57.9 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 366 |
| 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 Isopimpinellin
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Papilio glaucus | CYP6B4V1 | X |