Isoimperatorin
PubChem CID: 68081
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoimperatorin, 482-45-1, Iso-imperatorin, Iso Imperatorin, 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one, 4-PRENYLOXYPSORALEN, UNII-0ZMV066080, CHEBI:66071, 4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one, 0ZMV066080, CHEMBL448060, HSDB 8496, 4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, DTXSID60197460, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-, 7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one, SMR000156243, 4-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one, 7,4-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]-, 4-[(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, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI), Isoimperatorin (6CI), 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, MFCD00272155, Isoimperatorin (Standard), Oprea1_630212, Oprea1_655950, MLS000574919, MLS001048978, MEGxp0_000090, SCHEMBL15090959, ACon1_000176, HY-N0286R, DTXCID70119951, HMS2268M21, Isoimperatorin, analytical standard, BCP10721, HY-N0286, BDBM50242377, s3904, STL564896, AKOS015895143, AC-8047, CCG-267156, CS-5801, FI09263, NCGC00180809-01, BS-17328, DB-050314, NS00094752, C16976, Q1552561, BRD-K40367461-001-01-0, 4-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one, 4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #, 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | CC=CCOccccoc5ccc9ccc=O)o6))))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isoimperatorin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Isoimperatorin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isoimperatorin can be found in a number of food items such as parsley, lime, wild celery, and parsnip, which makes isoimperatorin a potential biomarker for the consumption of these food products. Isoimperatorin is a non-carcinogenic (not listed by IARC) potentially toxic compound. If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P56817, P02545, P00352, P81908, Q96KQ7, Q9UIF8, Q9UNA4, Q13148, Q03431, P27695, n.a., Q16678, P18507, O42275, P27338, P21397 |
| Iupac Name | 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT204, NPT740, NPT483, NPT94, NPT1604 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGWDEVSBEKYORK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -4.885 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.624 |
| Synonyms | 4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one, Iso-imperatorin, Isoimperatorin, isoimperatorin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | Isoimperatorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1154607999999997 |
| Inchi | InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 |
| Smiles | CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15634612 - 5. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_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 Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Atroxima Liberica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Bergenia Crassifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Christisonia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 25. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 30. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 31. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788185042145 - 33. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Convallaria Majalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Crotalaria Orixensis (Plant) Rel Props:Source_db:npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788172361150 - 37. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9788185042138 - 38. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788185042114 - 39. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Licaria Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 47. Outgoing r'ship
FOUND_INto/from Linum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Macrococculus Pomiferus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172362461 - 50. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Palafoxia Texana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 54. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15322796 - 58. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042053 - 59. Outgoing r'ship
FOUND_INto/from Pseudocinchona Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Rabdosia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 63. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Scutellaria Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 68. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042084 - 69. Outgoing r'ship
FOUND_INto/from Smilax Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Tynanthus Panurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Vepris Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all