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Phellopterin

PubChem CID: 98608

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Compound Synonyms Phellopterin, 2543-94-4, 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one, Phelloterin, M7UP6XJ2AA, NSC 152469, MLS000574895, CHEBI:80887, DTXSID30180086, NSC-152469, SMR000156210, 4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one, 4-Methoxy-9-[(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-methoxy-9-((3-methyl-2-butenyl)oxy)-, Phelloptorin, 4-methoxy-9-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one, 4-Methoxy-9-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)chromen-7-one, 4-methoxy-9-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one, 4-Methoxy-9-((3-methyl-2-buten-1-yl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one, 4-METHOXY-9-[(3-METHYLBUT-2-EN-1-YL)OXY]-7H-FURO[3,2-G]CHROMEN-7-ONE, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-butenyl)oxy]-, Phellopterin (Standard), UNII-M7UP6XJ2AA, cid_98608, CHEMBL452751, SCHEMBL2468854, BDBM81058, HY-N2110R, DTXCID40102577, BMLZFLQMBMYVHG-UHFFFAOYSA-N, HMS2203M11, HMS3356N05, HY-N2110, NSC152469, AKOS024465013, FP74418, NCGC00247535-01, DA-66657, MS-24326, CS-0018631, NS00094667, C17047, AE-641/05533037, AK-693/21141028, Q3742334, B2703-464838, 4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone, 4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-, 110-046-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.9
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins
Deep Smiles COccccoc5ccc9ccc=O)o6))))))OCC=CC)C
Heavy Atom Count 22.0
Classyfire Class Coumarins and derivatives
Description Phellopterin is a member of the class of compounds known as 5-methoxypsoralens. 5-methoxypsoralens are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Phellopterin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Phellopterin can be found in lemon, lime, and wild celery, which makes phellopterin a potential biomarker for the consumption of these food products. Phellopterin is a non-carcinogenic (not listed by IARC) potentially toxic compound. The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. It activates adrenaline-induced lipolysis and activate ACTH-induced lipolysis (L579) (T3DB).
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 479.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P10636, Q194T2, O97447, Q9BHT9, O95149, P11413, P08659, P56817, P63092, Q9NUW8, Q13148, P37840, O94782, Q9NR56, P27695, P0A0J7, A0A0C5K5S3, P08183, P04798, Q16678, P05177, P10635, P08684, P11712, P33261, P18507
Iupac Name 4-methoxy-9-(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 NPT51, NPT740, NPT668, NPT1603, NPT208, NPT1604
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C17H16O5
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 0.0
Inchi Key BMLZFLQMBMYVHG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2352941176470588
Logs -4.62
Rotatable Bond Count 4.0
Logd 3.437
Synonyms Phellopterin, phellopterin, phellopterin(5-methoxy-8-γ,γ-dimethylallyloxy psoralen)
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cOC, coc
Compound Name Phellopterin
Prediction Hob Swissadme 0.0
Exact Mass 300.1
Formal Charge 0.0
Monoisotopic Mass 300.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 300.3
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 -3.1729947272727275
Inchi InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
Smiles CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins

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