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6,7,8-Trimethoxycoumarin

PubChem CID: 3083928

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Compound Synonyms Dimethylfraxetin, 6,7,8-Trimethoxycoumarin, 6035-49-0, 6,7,8-trimethoxychromen-2-one, 6,7,8-Trimethoxy-2H-chromen-2-one, Fraxidin Methyl Ether, 6,7,8,-trimethoxycoumarin, CHEMBL253551, 6,7,8-Trimethoxycoumarin, Fraxetin dimethyl ether, Di-O-methylfraxetin, Fraxetin dimethyl ether, 2H-1-Benzopyran-2-one, 6,7,8-trimethoxy-, KBio1_001126, o,o-Dimethylfraxetin, MFCD00145039, Spectrum_000635, SpecPlus_000086, 2H-Benzopyran-2-one, 6,7,8-trimethoxy-, Spectrum2_000357, Spectrum3_000111, Spectrum4_001392, Spectrum5_000124, BSPBio_001722, KBioGR_001744, KBioSS_001115, SPECTRUM100572, DivK1c_006182, SPBio_000453, SCHEMBL2464275, CHEBI:93172, KBio2_001115, KBio2_003683, KBio2_006251, KBio3_000862, DTXSID00209112, RAYQKHLZHPFYEJ-UHFFFAOYSA-N, HMS3749G11, HY-N0085, BDBM50428439, CCG-38632, AKOS016009536, 6,7,8-trimethoxy-1-benzopyran-2-one, CS-7783, FT65839, SDCCGMLS-0066335.P001, NCGC00095436-01, NCGC00095436-02, NCGC00179059-01, AC-34018, MS-23367, DB-333286, SR-05000002478, SR-05000002478-1, BRD-K66944906-001-01-8, Q27164894, 112-421-8, InChI=1/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Simple coumarins
Deep Smiles COccOC))cOC))ccc6oc=O)cc6
Heavy Atom Count 17.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CCCCC2O1
Isotope Atom Count 0.0
Molecular Complexity 314.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q99714, B2RXH2, P00352, P15428, P00918, O43570, P43166, Q16790, Q8N1Q1, P00915, Q9Y6L6, Q9NPD5
Iupac Name 6,7,8-trimethoxychromen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT149, NPT48, NPT94, NPT151, NPT949, NPT955, NPT948, NPT3101, NPT947
Xlogp 1.8
Gsk 4 400 Rule True
Molecular Formula C12H12O5
Scaffold Graph Node Bond Level O=c1ccc2ccccc2o1
Prediction Swissadme 0.0
Inchi Key RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -2.201
Rotatable Bond Count 3.0
Logd 1.473
Synonyms 678-trimethoxycoumarin
Esol Class Soluble
Functional Groups c=O, cOC, coc
Compound Name 6,7,8-Trimethoxycoumarin
Prediction Hob Swissadme 0.0
Exact Mass 236.068
Formal Charge 0.0
Monoisotopic Mass 236.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 236.22
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 -1.6237767176470586
Inchi InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
Smiles COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC
Nring 2.0
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_IN to/from Adenia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anthemis Fuscata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pittosporum Illicioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Primula Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Radermachera Xylocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19096995
  • 28. Outgoing r'ship FOUND_IN to/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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