7-Methoxycoumarin
PubChem CID: 10748
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| Compound Synonyms | 7-Methoxycoumarin, Herniarin, 531-59-9, 7-Methoxy-2H-chromen-2-one, Ayapanin, Methylumbelliferone, Herniarine, 7-methoxychromen-2-one, 7-Methoxy-2H-1-benzopyran-2-one, Coumarin, 7-methoxy-, 2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-, METHOXYCOURMARIN, 7-, Methyl umbelliferyl ether, NSC 404559, 7-methoxy-chromen-2-one, 7-(methyloxy)-2H-chromen-2-one, EINECS 208-513-3, UNII-DGK72G008A, 7-methoxy-coumarin, MFCD00006876, 7-Methoxy Coumarin, BRN 0141728, CHEBI:5679, DGK72G008A, NSC-404559, METHOXYCOUMARIN, 7-, CHEMBL49732, 5-18-01-00387 (Beilstein Handbook Reference), 7-Methoxycoumarin, Methyl umbelliferyl ether, 7-Methyl ether derivative of Umbelliferone, 7-Methoxycoumarin, >=98%, SMR000156201, Herniarin (6CI), Umbelliferone methyl ether, Herniarin,(S), Herniarin (standard), Spectrum_000392, SpecPlus_000322, Spectrum2_000398, Spectrum3_000263, Spectrum4_001558, Spectrum5_000156, 7-METHOXYCOURMARIN, Umbelliferone, methyl ether, SCHEMBL61221, BSPBio_001706, KBioGR_002056, KBioSS_000872, SPECTRUM210874, MLS000563125, MLS000574914, DivK1c_006418, SPBio_000615, 7-methoxy-1-benzopyran-2-one, Coumarin, 7-methoxy- (8CI), MEGxp0_000150, DTXSID5060196, ACon1_002037, HY-N1366A, KBio1_001362, KBio2_000872, KBio2_003440, KBio2_006008, KBio3_001206, 7-Methoxy-2H-chromen-2-one #, HMS2271N13, Herniarin, Methyl umbelliferyl ether, HY-N1366, BDBM50303499, CCG-38669, NSC404559, STK374268, ZB1865, 7-Methoxycoumarin, analytical standard, AKOS000277129, FM52331, SDCCGMLS-0066524.P001, NCGC00095528-01, NCGC00095528-02, NCGC00095528-03, NCGC00095528-05, NCGC00179069-01, NCGC00179069-02, 7-Methoxy-2H-1-benzopyran-2-one, 9CI, AC-34354, AS-58718, SY048641, CS-0016775, M1723, NS00022307, S5163, C09268, EN300-399800, 7-Methoxycoumarin 100 microg/mL in Acetonitrile, A829418, SR-01000712094, 7-METHOXYCOUMARIN (CONSTITUENT OF CHAMOMILE), Herniarin, primary pharmaceutical reference standard, Q3408685, SR-01000712094-2, BRD-K81209159-001-02-9, Z53852417, 7-METHOXYCOUMARIN (CONSTITUENT OF CHAMOMILE) [DSC], 7-Methoxycoumarin, suitable for fluorescence, >=98.0% (TLC), 208-513-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6)oc=O)cc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Present in Prunus mahaleb (mahaleb cherry). Herniarin is found in many foods, some of which are caraway, wild celery, barley, and fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| 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., O43570, Q9D6N1, Q9ULX7, Q99N23, Q16790, P43166, P23280, Q9Y2D0, P35218, P22748, P07451, P00918, P00915, O14980, P15121, Q00796, Q99714, B2RXH2, P00352, P15428, Q9UBT6, O89049, P56817, Q9NUW8, Q9Y6L6, Q9NPD5, P27695, P11511 |
| Iupac Name | 7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT949, NPT954, NPT948, NPT955, NPT1063, NPT1143, NPT1062, NPT1146, NPT947, NPT41, NPT1551, NPT149, NPT48, NPT94, NPT151 |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIIALPBMIOVAHH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.261 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.661 |
| Synonyms | 2H-1-Benzopyran-2-one, 7-methoxy-, 7-(methyloxy)-2H-chromen-2-one, 7-Methoxy-2H-1-benzopyran-2-one, 7-Methoxy-2H-1-benzopyran-2-one, 9CI, 7-Methoxy-2H-chromen-2-one, 7-Methoxy-coumarin, 7-Methoxycoumarin, 7-METHOXYCOURMARIN, 7-Methyl ether derivative of Umbelliferone, Ayapanin, Coumarin, 7-methoxy-, Coumarin, 7-methoxy- (8CI), Herniarin, Herniarin (6CI), Herniarine, METHOXYCOURMARIN, 7-, Methyl umbelliferyl ether, Methylumbelliferone, Umbelliferone methyl ether, 7-(Methyloxy)-2H-chromen-2-one, 7-Methoxy-2H-1-benzopyran-2-one, 9ci, 7-Methyl ether derivative OF umbelliferone, Coumarin, 7-methoxy- (8ci), Herniarin (6ci), 7-methoxy derivative of chroman, 7-methoxycoumarin, 7-methoxycoumarin (ayapanin), ayapanin, hernarin, herniarin, herniarin (7-methoxy-2h-chromen-2-one),, herniarine |
| Substituent Name | Coumarin, 1-benzopyran, Benzopyran, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 7-Methoxycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.17 |
| 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 | -1.5551909692307688 |
| Inchi | InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C=CC(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aniba Duckei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ayapana Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 15. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Calliandra Eriophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 21. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 22. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 23. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 24. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 25. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Corydalis Thalictrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Dictamnus Gymnostylis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Eupatorium Ayapana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Ficus Auriculata (Plant) Rel Props:Reference:ISBN:9788185042145 - 36. Outgoing r'ship
FOUND_INto/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788190648912 - 39. Outgoing r'ship
FOUND_INto/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042114 - 41. Outgoing r'ship
FOUND_INto/from Herniaria Hirsuta (Plant) Rel Props:Reference:ISBN:9788185042084 - 42. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 43. Outgoing r'ship
FOUND_INto/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 45. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043 - 48. Outgoing r'ship
FOUND_INto/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 50. Outgoing r'ship
FOUND_INto/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776 - 52. Outgoing r'ship
FOUND_INto/from Melilotus Indicus (Plant) Rel Props:Reference:ISBN:9780387706375 - 53. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 56. Outgoing r'ship
FOUND_INto/from Nama Johnstonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Phytolacca Thyrsiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:ISBN:9788185042138 - 63. Outgoing r'ship
FOUND_INto/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Sophora Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<47::aid-ffj610>3.0.co;2-7 - 73. Outgoing r'ship
FOUND_INto/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Virola Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all