Compound: Angelicin
SMILES: O=c1oc2c(ccc3c2cco3)cc1
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Synonyms: Angelicin, 523-50-2, ISOPSORALEN, Angecin, Furo(2,3-h)coumarin, 2H-Furo[2,3-H]-1-benzopyran-2-one, Angelicin (coumarin derivative), Furo(5',4':7,8)coumarin, 2H-Furo(2,3-H)-1-benzopyran-2-one, CZZ080D7BD, 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone, DTXSID00200321, 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone, NSC-404563, Furo[5',4':7,8]coumarin, CHEBI:28928, Angelicin plus ultraviolet A radiation, Furo[2,3-h]coumarin, RefChem:27685, DTXCID00122812, 2H-Furo[2,3-H]chromen-2-one, furo[2,3-h]chromen-2-one, 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran, Isopsoralin, Angelecin, MFCD00064930, NSC 404563, Angelicin (Isopsoralen), CHEMBL53569, 2h-furo[2,3-h][1]benzopyran-2-one, 2H-Furo(2,3-h)(1)benzopyran-2-one, Angelicin (coumarin deriv), CCRIS 4276, HSDB 3554, UNII-CZZ080D7BD, BRN 0153970, Sopsoralen;, XDROKJSWHURZGO-UHFFFAOYSA-N, Angelicin (Standard), Furo[5',8]coumarin, 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone, ISOPSORALEN [HSDB], Oprea1_022970, 5-19-04-00447 (Beilstein Handbook Reference), SCHEMBL376379, furano[2,3-h]chromen-8-one, Furo(5',4',7,8)coumarin, Furo[2,3-h]benzopyran-2-one, orb1304903, orb3139294, NIOSH/LV0940100, SCHEMBL29468230, Furo[5',4':7,8]coumarin;, HY-N0763R, pyrano[6,5-e]benzofuran-2-one, WLZ4725, HMS1645D18, HMS5082I21, HY-N0763, 2H-Furo[2,3-H]chromen-2-one #, BDBM50331545, NSC404563, s3892, STL564561, AKOS006281380, CCG-266471, CS-3754, EBC-615831, FA17920, Furo[2,3-h]chromen-2-one(angelicin), MSK000586-100M, NCGC00388372-01, AC-33978, AS-35334, ST023306, A2573, Isopsoralen Solution in Methanol, 100ug/mL, LV09401000, NS00094600, C09060, EN300-6730963, AA-504/20833001, AA-504/21027016, F239136, 4-Hydroxy-5-benzofuranacrylic acid .gamma.-lactone, Q2849857, 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid .gamma.-lactone, 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone, 2H-Furo(2,3-h)(1)benzopyran-2-one, plus ultraviolet A radiation, InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6
Theoretical properties:
molecular_formula: C11H6O3
molecular_weight: 186.16 g/mol
exact_mass: 186.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White crystalline solid
color: White crystalline solid
odor: Slight hay-like odor
boiling_point: 360.00 to 362.00 °C. @ 760.00 mm Hg
melting_point: 140 °C
solubility: In water, 20 mg/L
vapor_pressure: 0.0000224 [mmHg]
Descriptions:
pubchem: Angelicin is a furanocoumarin.
chembl: ANGELICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Angelicin is the parent compound in a family of naturally occurring organic compounds known as the angular furanocoumarins. Structurally, it can be considered as benzapyra-2-one fused with a furan moiety in the 7,8-position. Angelicin is commonly found in certain Apiaceae and Fabaceae plant species such as Bituminaria bituminosa. It has a skin permeability coefficient (LogKp) of -2.46. The maximum absorption is observed at 300 nm. The 1HNMR spectrum is available; the infrared and mass spectra of angelicin can be found in this database. The sublimation of angelicin occurs at 120 °C and the pressure of 0.13 Pa. Angelicin is a coumarin.