4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
PubChem CID: 160544
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| Compound Synonyms | Oxypeucedanin, 737-52-0, 4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one, (RS)-Oxypeucedanin, (R)-Oxypeucedanin, 5-Epoxyisopentenyloxypsoralene, AL8MV76MSB, 4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one, Oxypeucadanin, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((3,3-DIMETHYL-2-OXIRANYL)METHOXY)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,3-dimethyl-2-oxiranyl)methoxy]-, (+-)-Oxypeucedanin, Oxypeucedanin (Standard), UNII-AL8MV76MSB, Stereoisomer of Prangolarin, MLS000856077, (+/-)-OXYPEUCEDANIN, CHEMBL1510267, SCHEMBL21986501, HY-N0747R, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,3-dimethyloxiranyl)methoxy]-,(S)-, CHEBI:174722, OXYPEUCEDANIN, (+/-)-, HMS2676A10, HY-N0747, MSK164208, Phosphine [UN2199] [Poison gas], AKOS000276826, AKOS030475077, CCG-267337, FO65678, NCGC00245178-01, AS-35254, DA-76524, SMR000282822, PHOSPHORUS METAL, 99.999%, RED, CS-0009779, NS00094517, S9251, AB00580068-06, SR-01000359949, Phosphorus, amorphous [UN1338] [Flammable solid], SR-01000359949-1, 4-[(3,3-dimethyloxiran-2-yl)methoxy]uro[3,2-g]chromen-7-one, Oxypeucedanin(RS)-Oxypeucedanin, Oxypeucadanin, (R)-Oxypeucedanin, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, 4-((3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CCCC1C2CCC1CC1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=ccccco6)cccc6OCCOC3C)C)))))))cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Angelica glauca. (R)-Oxypeucedanin is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2C(CC3OCCC3C2OCC2CO2)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09211, B2RXH2, P10828, P00352, P06746, O95149, O75496, Q9NUW8, Q03431 |
| Iupac Name | 4-[(3,3-dimethyloxiran-2-yl)methoxy]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 | NPT48, NPT46, NPT94, NPT59 |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(OCC3CO3)c3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTAGQHZOLRFCBU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.983 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.009 |
| Synonyms | Amgard CPC, Amgard CPC 405, Black orus, Black phosphorus, Bonide blue death rat killer, Common sense cockroach and rat preparations, ECO2FUME, Exolit 385, Exolit 405, Exolit LPKN, Exolit LPKN 275, Exolit RP 605, Exolit RP 650, Exolit RP 652, Exolit RP 654, Exolit VPK-n 361, FR-T 2 (element), Gas-ex-b, Hishigado, Hishigado ap, Hishigado CP, Hishigado NP 10, Hishigado PL, Hostaflam RP 602, Hostaflam RP 614, Hostaflam RP 622, Hostaflam RP 654, Ine, Ine (fumigant), Nova Sol R 20, Novaexcel 140, Novaexcel 150, Novaexcel F 5, Novaexcel ST 100, Novaexcel ST 140, Novaexcel ST 300, Novared 120UF, Novared 120UFA, Novared 120VFA, Novared 140, Novared 280, Novared C 120, Novared F 5, Orus (red), ORUS metal, 99.999%, red, Orus-31, Orus, amorphous, Orus, white, Oxypeucedanin, Phosphine, Phosphine (fumigant), Phosphine [UN2199] [Poison gas], Phosphorus (red), PHOSPHORUS METAL, 99.999%, RED, Phosphorus-31, Phosphorus, amorphous [UN1338] [Flammable solid], Phosphorus, white, Rat-nip, Prangolarin, ECO2fume, Exolit VPK-N 361, FR-T 2 (Element), Nova sol R 20, Novared 120uf, Novared 120ufa, Novared 120vfa, PHOSPHORUS metal, 99.999%, red, Phosphorus, amorphous, Oxypeucadanin, (R)-(+)-isomer, Oxypeucadanin, (S)-(-)-isomer, Oxypeucadanin hydrate, Oxypeucadanin, Oxypeucedarin, 4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one, oxypeucedanin |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, c=O, cOC, coc |
| Compound Name | 4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4420498380952376 |
| Inchi | InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 |
| Smiles | CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C |
| Nring | 4.0 |
| 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 Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 8. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 9. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 13. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 14. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788172361150 - 17. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172362461 - 26. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pimpinella Diversifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 31. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 33. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 36. Outgoing r'ship
FOUND_INto/from Triticum Durum (Plant) Rel Props:Source_db:npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all