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Angelicin

PubChem CID: 10658

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Compound Synonyms Angelicin, 523-50-2, ISOPSORALEN, 2H-Furo[2,3-H]chromen-2-one, furo[2,3-h]chromen-2-one, Angecin, 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran, Furo(2,3-h)coumarin, Isopsoralin, 2H-Furo[2,3-H]-1-benzopyran-2-one, Angelicin (coumarin derivative), Angelicin (coumarin deriv), Angelecin, CCRIS 4276, Furo(5',4':7,8)coumarin, NSC 404563, 2H-Furo(2,3-H)-1-benzopyran-2-one, HSDB 3554, UNII-CZZ080D7BD, CZZ080D7BD, 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone, BRN 0153970, CHEBI:28928, Angelicin (Isopsoralen), 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone, MFCD00064930, NSC-404563, 2H-Furo(2,3-h)(1)benzopyran-2-one, CHEMBL53569, Furo[5',4':7,8]coumarin, 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone, DTXSID00200321, 5-19-04-00447 (Beilstein Handbook Reference), Furo[2,3-h]coumarin, 2H-furo(2,3-h)chromen-2-one, Isopsoralen,(S), Angelicin (Standard), Furo[5',8]coumarin, ISOPSORALEN [HSDB], Oprea1_022970, SCHEMBL376379, Furo(5',4',7,8)coumarin, Furo[2,3-h]benzopyran-2-one, NIOSH/LV0940100, HY-N0763R, pyrano[6,5-e]benzofuran-2-one, DTXCID00122812, XDROKJSWHURZGO-UHFFFAOYSA-N, HMS1645D18, BCP29934, HY-N0763, 2H-Furo[2,3-H]chromen-2-one #, BDBM50331545, NSC404563, s3892, STL564561, AKOS006281380, Angelicin plus ultraviolet A radiation, CCG-266471, CS-3754, FA17920, Furo[2,3-h]chromen-2-one(angelicin), NCGC00388372-01, AC-33978, AS-35334, A2573, LV09401000, NS00094600, C09060, EN300-6730963, AA-504/20833001, AA-504/21027016, 4-Hydroxy-5-benzofuranacrylic acid .gamma.-lactone, Q2849857, Isopsoralen pound>>2-Oxo-(2H)-furo(2,3-h)-1-benzopyran, 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, Furo[2,3-h]chromen-2-one, 2-Oxo-(2H)-furo(2,3-H)-1-benzopyran, Isopsoralen, InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 39.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3CCCC3C2C1
Np Classifier Class Furocoumarins
Deep Smiles O=ccccco6)cccoc5cc9
Heavy Atom Count 14.0
Classyfire Class Coumarins and derivatives
Description Constituent of roots and leaves of angelica (Angelica archangelica). Found in roots and on surface of parsnips and diseased celery Angelicin is a furanocoumarin. It can be found in Bituminaria bituminosa. It is present in the list of IARC Group 3 carcinogens (Angelicin plus ultraviolet A radiation).
Scaffold Graph Node Level OC1CCC2CCC3OCCC3C2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 284.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P19838, P56817, P30838, P00352, P05091, P04798, P21396, P21397, O42275, P27338
Iupac Name furo[2,3-h]chromen-2-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT163, NPT261, NPT582
Xlogp 2.0
Superclass Phenylpropanoids and polyketides
Subclass Furanocoumarins
Gsk 4 400 Rule True
Molecular Formula C11H6O3
Scaffold Graph Node Bond Level O=c1ccc2ccc3occc3c2o1
Prediction Swissadme 0.0
Inchi Key XDROKJSWHURZGO-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -3.391
Rotatable Bond Count 0.0
State Solid
Logd 2.392
Synonyms 2H-Furo[2,3-H]-1-benzopyran-2-one, 2H-Furo[2,3-H]chromen-2-one, 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone, 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone, Angecin, Angelecin, Angelicin, Bakuchicin, Furo[2,3-h]coumarin, Furo[5',4':7,8]coumarin, Isopsoralen, Isopsoralin, 2H-furo[2,3-H]-1-Benzopyran-2-one, 2H-furo[2,3-H]Chromen-2-one, furo[2,3-H]Coumarin, furo[5',4':7,8]Coumarin, angelicin, angelicin and angelicin isomer, isopsoralen, isopsoralen (angelicin), isopsoralen(angelicin), isopsoralone
Substituent Name Angular furanocoumarin, 1-benzopyran, Benzopyran, Benzofuran, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, coc
Compound Name Angelicin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 186.032
Formal Charge 0.0
Monoisotopic Mass 186.032
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 186.16
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.071972057142857
Inchi InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Smiles C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Angular furanocoumarins
Np Classifier Superclass Coumarins

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