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7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-

PubChem CID: 8616

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Compound Synonyms Peucedanin, 133-26-6, Oreoselone methyl ether, Peutsedin, 4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin, BRN 0234473, 3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one, 3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, CHEBI:8034, 7H-Furo[3,2-g][1]benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-, N021633LOB, 6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone, 2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one, 3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one, 7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-, UNII-N021633LOB, 7H-Furo(3,2-g)(1)benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-, Spectrum_001546, PEUCEDANIN [MI], SpecPlus_000952, Spectrum2_000729, Spectrum3_001647, Spectrum4_001666, Spectrum5_000571, 5-Benzofuranacrylic acid, 6-hydroxy-2-isopropyl-3-methoxy-, delta-lactone, Oprea1_190644, Oprea1_837278, BSPBio_003373, KBioGR_002191, KBioSS_002026, 5-19-06-00042 (Beilstein Handbook Reference), MLS001049116, DivK1c_007048, SPECTRUM1504168, SPBio_000658, MEGxp0_001552, SCHEMBL2249089, CHEMBL1410943, KBio1_001992, KBio2_002026, KBio2_004594, KBio2_007162, KBio3_002593, YQBNJPACAUPNLV-UHFFFAOYSA-, DTXSID10157897, YQBNJPACAUPNLV-UHFFFAOYSA-N, HMS2675C08, 7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2-ISOPROPYL-3-METHOXY-, CCG-40070, STK396320, AKOS000278122, SDCCGMLS-0066802.P001, NCGC00095695-01, NCGC00095695-02, SMR000102964, CL-381982, NS00094618, C09283, AB00053108-02, 2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one, AG-690/12763027, BRD-K72034655-001-02-1, Q27107645, 6-HYDROXY-2-ISOPROPYL-3-METHOXY-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE, InChI=1/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
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, Simple coumarins
Deep Smiles COccocc5ccccc=O)oc6c%10)))))))))))CC)C
Heavy Atom Count 19.0
Classyfire Class Coumarins and derivatives
Description Peucedanin, also known as 2-isopropyl-3-methoxy-7h-furo[3,2-g]chromen-7-one or 4-methoxy-5-isopropylfuro(2,3:6,7)coumarin, 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. Peucedanin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Peucedanin can be found in carrot, chervil, and wild carrot, which makes peucedanin a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 390.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q99714, B2RXH2, P00352, P00811, O15118, Q96KQ7, Q9UIF8, Q96QE3, O95149, P84022, O94782, P17405, Q9NPD5, Q9Y6L6, n.a.
Iupac Name 3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT149, NPT48, NPT94, NPT538
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C15H14O4
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 1.0
Inchi Key YQBNJPACAUPNLV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2666666666666666
Logs -5.046
Rotatable Bond Count 2.0
Logd 3.307
Synonyms 3-Methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one, 4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-isopropyl-3-methoxy-, Oreoselone methyl ether, Peutsedin, peucedanin
Esol Class Soluble
Functional Groups c=O, cOC, coc
Compound Name 7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-
Prediction Hob Swissadme 1.0
Exact Mass 258.089
Formal Charge 0.0
Monoisotopic Mass 258.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 258.269
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 -2.924408389473683
Inchi InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
Smiles CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC
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_IN to/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anthriscus Cerefolium (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Myrrhis Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Peucedanum Morisonii (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Peucedanum Ruthenicum (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Peucedanum Stenocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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