Compound: IMPERATORIN
SMILES: O=c1oc2c(OCC=C(C)C)c3occc3cc2cc1
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
Synonyms: IMPERATORIN, 482-44-0, Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene, 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-, 9-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, DTXSID8048737, 9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one, NSC-402949, 9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one, K713N25C78, 9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one, CHEBI:5885, DTXCID5028663, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-, 5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone, 9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one, 9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one, 9-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one, 9-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one, 9-((3-methylbut-2-en-1-yl)oxy)-2H-furo(3,2-g)chromen-2-one, 9-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one, 9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-, RefChem:45624, 6-Hydroxy-7-(3-Methyl-2-Butenyloxy)-5-Benzofuranacrylic Acid Gamma-Lactone, 207-581-1, Marmelide, NSC 402949, MFCD00016881, 9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one, 9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE, CHEMBL453805, 9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one, NCGC00095209-01, CAS-482-44-0, Pentosalen [BAN], CCRIS 4346, HSDB 3497, EINECS 207-581-1, AI3-61725, Marmelide;, Ammidin;, Imperatorin CRS, UNII-K713N25C78, Pentasalen, BAN, 8-Prenyloxypsoralen, Imperatorin (Standard), Spectrum_000755, SpecPlus_000755, IMPERATORIN [MI], Spectrum2_000376, Spectrum3_000145, Spectrum4_001422, Spectrum5_000244, PENTOSALEN [HSDB], 6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone, MARMELOSIN [USP-RS], PENTOSALEN [WHO-DD], Oprea1_407817, SCHEMBL50437, BSPBio_001850, KBioGR_001864, KBioSS_001235, SPECTRUM102076, MLS000574838, DivK1c_006851, SPBio_000531, Marmelosin, analytical standard, MEGxp0_000089, orb1304943, orb3025453, SCHEMBL29565922, ACon1_001117, HY-N0285R, KBio1_001795, KBio2_001235, KBio2_003803, KBio2_006371, KBio3_001050, HMS1922N22, HMS2218G08, HMS3261C08, HMS3354E04, HMS3885G06, HMS5082E15, HY-N0285, MSK11186, 8-(3-Methyl-2-butenyloxy)psoralen, Tox21_113179, Tox21_500413, BDBM50308719, CCG-38649, NSC402949, s3809, AKOS000277029, Tox21_113179_1, AC-8046, CS-5800, EBC-615961, FI09972, Imperatorin, >=98% (HPLC), powder, LP00413, SDCCGMLS-0066373.P001, SDCCGSBI-0052715.P002, NCGC00095209-02, NCGC00095209-03, NCGC00095209-04, NCGC00095209-05, NCGC00095209-06, NCGC00095209-12, NCGC00169661-01, NCGC00169661-02, NCGC00261098-01, AS-71539, SMR000156241, DB-050234, WLN: T C566 DO LVOTJ BO2UY1&1, I0904, NS00031781, ST45000841, 7H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-, C09269, AH-357/03462038, SR-01000721772, Q1649534, SR-01000721772-2, 9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene, 9-(3-Methyl-but-2-enyloxy)-furo[3,2-g]chromen-7-one, 9-(3-methylbut-2-enyloxy)furano[3,2-g]chromen-2-one, Imperatorin, European Pharmacopoeia (EP) Reference Standard, 9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #, Imperatorin (Pentasalen,BAN; Marmelide, Ammidin; Marmelosin), 9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1] benzopyran-7-one, 9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, (9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one), 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-, 9-[(3-Methyl-2-buten-1-yl)oxy]-7h-furo[3,2-g][1]  benzopyran-7-one, 9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 9-[(3-Methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, .delta.-lactone, 6-HYDROXY-7-(3-METHYL-2-BUTENYLOXY)-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene, Ammidin, Marmelosin, Penosalen, InChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H
Theoretical properties:
molecular_formula: C16H14O4
molecular_weight: 270.28 g/mol
exact_mass: 270.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 48.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Prisms from ether, long needles from hot water
color: Prisms from ether, long needles from hot water
melting_point: 102 °C
solubility: Slightly soluble in water
Descriptions:
pubchem: Imperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
chebi: A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from <em>Angelica dahurica</em> and <em>Angelica koreana</em>, it acts as a acetylcholinesterase inhibitor.
chembl: PENTOSALEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Imperatorin is a furocoumarin and a phytochemical that has been isolated from Urena lobata L. (Malvaceae), Angelica archangelica, Angelica dahurica, Glehnia littoralis, Saposhnikovia divaricata, Cnidium monnieri, Incarvillea younghusbandii, and Zanthoxylum americanum mill. It is biosynthesized from umbelliferone, a coumarin derivative.