Psoralen
PubChem CID: 6199
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| Compound Synonyms | Psoralen, 66-97-7, 7H-Furo[3,2-g]chromen-7-one, Ficusin, 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, MFCD00010520, 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, Psoralen (Ficusin), 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 (Standard), 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, HY-N0053R, 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, FP15273, 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, AA-504/20833002, AJ-738/21166005, 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, 200-639-7 |
|---|---|
| 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 | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)cco5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Found in common vegetables, e.g. parsnip, celery especies if diseased or `spoiled' Psoralen is a significant mutagen and is used for this purpose in molecular biology research. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| 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, Q99714, B2RXH2, P33261, P15917, P08684, P10635, P11712, P11509, P20813, P83916, P56817, P21397, P22303, O94782, P04798, O42275, P27338, P0DTD1 |
| Iupac Name | furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT163, NPT149, NPT48, NPT213, NPT109, NPT110, NPT212, NPT240, NPT261, NPT204 |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H6O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCCUUQDIBDJBTK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.433 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.406 |
| Synonyms | 2H-Furo[3,2-g]chromen-2-one, 3-(6-Hydroxy-5-benzofuranyl)-2-propenoate delta-lactone, 3-(6-Hydroxy-5-benzofuranyl)-2-propenoate δ-lactone, 3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone, 3-(6-Hydroxy-5-benzofuranyl)-2-propenoic acid δ-lactone, 5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone, 6-Hydroxy-5-benzofuranacrylate delta-lactone, 6-Hydroxy-5-benzofuranacrylate δ-lactone, 6-Hydroxy-5-benzofuranacrylic acid beta-lactone, 6-hydroxy-5-benzofuranacrylic acid delta-lactone, 6-hydroxy-5-benzofuranacrylic acid gamma-lactone, 6-Hydroxy-5-benzofuranacrylic acid δ-lactone, 6,7-Furanocoumarin, 7H-Furo(3,2-g)(1)benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9CI, 7H-Furo[3,2-g]benzopyran-7-one, 7H-Furo[3,2-g]chromen-7-one, Ficusin, Furo(2',3',7,6)coumarin, Furo(3,2-g)-coumarin, Furo(4',5',6,7)coumarin, Furo[2',3':7,6]coumarin, Furo[2'.3':7.6]coumarin, Furo[3,2-g]coumarin, Furo[4',5':6,7]coumarin, Furocoumarin, Manaderm, Phytoalexin, Phytoalexin-CMPD, Psoralene, Psorline-p, 3-(6-Hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone, 6-Hydroxy-5-benzofuranacrylic acid delta-lactone, 2H-furo[3,2-g]Chromen-2-one, 6-Hydroxy-5-benzofuranacrylic acid gamma-lactone, 7H-furo(3,2-g)(1)Benzopyran-7-one, 7H-furo[3,2-g]Benzopyran-7-one, 7H-furo[3,2-g][1]Benzopyran-7-one, 9ci, furo(2',3',7,6)Coumarin, furo(3,2-g)-Coumarin, furo(4',5',6,7)Coumarin, furo[2'.3':7.6]Coumarin, furo[3,2-g]Coumarin, Psorline-P, ficusin, furo coumarins, furocoumarin, psoralen, psoralene |
| Substituent Name | Linear furanocoumarin, Psoralen, 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 | Psoralen |
| 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/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H |
| Smiles | C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Acanthophyllum Sordidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Habaense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697933 - 9. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Aphelandra Chamissoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172360818; ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21214422 - 21. Outgoing r'ship
FOUND_INto/from Castanopsis Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 22. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360481 - 24. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Cryptostegia Grandiflora (Plant) Rel Props:Source_db:npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Cullen Plicatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 30. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788172361150 - 31. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Davallia Solida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 35. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:ISBN:9788172360481 - 36. Outgoing r'ship
FOUND_INto/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 38. Outgoing r'ship
FOUND_INto/from Ferula Alliacea (Plant) Rel Props:Reference:ISBN:9788172360481 - 39. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 41. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084 - 46. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Source_db:npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Heracleum Nepalense (Plant) Rel Props:Reference:ISBN:9788172362300 - 49. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 50. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 51. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145 - 52. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 57. Outgoing r'ship
FOUND_INto/from Limonia Elephantum (Plant) Rel Props:Reference:ISBN:9788172360818 - 58. Outgoing r'ship
FOUND_INto/from Macrococculus Pomiferus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 61. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Pinda Concanensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 67. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042084 - 69. Outgoing r'ship
FOUND_INto/from Pseudotsuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Roemeria Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 74. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Seseli Diffusum (Plant) Rel Props:Reference:ISBN:9788172361266 - 78. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042138 - 79. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Strychnos Henningsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114 - 83. Outgoing r'ship
FOUND_INto/from Vernonia Scorpioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all