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Daphnoretin

PubChem CID: 5281406

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Compound Synonyms Daphnoretin, 2034-69-7, Thymelol, Dephnoretin, NSC 291852, NSC-291852, CHEBI:4324, COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-, 1A7Q3KY3LH, Dephnoretin, Thymelol, BRN 1299325, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one, UNII-1A7Q3KY3LH, CHEMBL508494, 7-hydroxy-6-methoxy-3,7'-dicoumaryl ether, DTXSID00174250, 7-hydroxy-6-methoxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-2-one, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one, 7-HYDROXY-6-METHOXY-3-((2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)-2H-1-BENZOPYRAN-2-ONE, SMR000156224, MFCD01082318, 7-Hydroxy-6-methoxy-2-oxo-2H-chromen-3-yl 2-oxo-2H-chromen-7-yl ether, Daphnoretin (Standard), Daphnoretin (Thymelol), TimTec1_001767, Oprea1_038414, MLS000574856, MLS000728531, MLS001048954, DTXCID3096741, SCHEMBL13784417, HY-N0699R, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yloxy)chromen-2-one, HMS1539A07, HMS2270K03, HY-N0699, Thymelol, Edgeworthin-6-methyl ether, TNP00178, BDBM50241949, NSC291852, s3289, AKOS002134405, FD65650, NCGC00017271-01, NCGC00017271-02, NCGC00142383-01, AC-34889, MS-25454, DB-050245, CS-0009716, NS00094591, 7-hydroxy-6-methoxy-3,7''-dicoumaryl ether, C09216, AH-214/21165027, BRD-K81282485-001-01-3, Q15410902, 2-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-7-one, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-(9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 91.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1
Np Classifier Class Simple coumarins
Deep Smiles COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O
Heavy Atom Count 26.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1
Classyfire Subclass Hydroxycoumarins
Isotope Atom Count 0.0
Molecular Complexity 640.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P06766, Q99714, B2RXH2, Q9NUW8, P00352, P10636, P15917, P15428, P08684, P06746, O95149, Q9UNA4, Q9UBT6, O75496, Q13526, O95398, Q9NR56, P27695, P27487
Iupac Name 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT149, NPT48, NPT50, NPT94, NPT51, NPT151, NPT109, NPT59, NPT1592
Xlogp 3.3
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycoumarins
Gsk 4 400 Rule True
Molecular Formula C19H12O7
Scaffold Graph Node Bond Level O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1
Prediction Swissadme 0.0
Inchi Key JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.0526315789473684
Logs -4.555
Rotatable Bond Count 3.0
Logd 2.476
Synonyms 7-Hydroxy-6-methoxy-3,7'-dicoumaryl ether, c19h12o7, daphnoretin
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, cOc, coc
Compound Name Daphnoretin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 352.058
Formal Charge 0.0
Monoisotopic Mass 352.058
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 352.3
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 -2.44587836923077
Inchi InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
Smiles COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 7-hydroxycoumarins
Np Classifier Superclass Coumarins