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Daphnetin

PubChem CID: 5280569

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Compound Synonyms daphnetin, 486-35-1, 7,8-Dihydroxycoumarin, Daphnetol, 7,8-Dihydroxy-2H-chromen-2-one, 7,8-dihydroxychromen-2-one, 7,8-Dihydroxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 7,8-dihydroxy-, TCMDC-125839, COUMARIN, 7,8-DIHYDROXY-, 7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE, EINECS 207-632-8, NSC 633563, BRN 0009372, CHEBI:17313, XC84571RD2, DAPHNETIN [MI], MFCD00016977, NSC-633563, CHEMBL244948, DTXSID00197560, 5-18-03-00211 (Beilstein Handbook Reference), NSC633563, SMR001230713, SR-01000075820, 7,8-dihydroxy-2H-chromen-2-one hemihydrate, UNII-XC84571RD2, 7,8-Dihydroxycoumarin (Daphnetin), 7,8-DIHYDROXY-CHROMEN-2-ONE, Daphnetin (Standard), 1,8-Dihydroxycoumarin, Daphnetin [WHO-DD], 7,8-dihydroxy-coumarin, SpecPlus_000864, DAPHNETIN [INCI], Spectrum3_000784, Spectrum4_001254, Lopac-D-5564, Lopac0_000330, Oprea1_044324, BSPBio_002488, KBioGR_001808, MLS002153288, MLS006012039, DivK1c_006960, SCHEMBL128212, 7,8-Dihydroxycoumarin, 90%, HY-N0281R, KBio1_001904, KBio3_001708, DTXCID60120051, HMS3261A21, HMS3656G16, HY-N0281, Tox21_500330, BBL036425, BDBM50206006, CCG-39736, HB0229, HSCI1_000053, s2554, STL558976, 7,8-Dihydroxy-2H-chromen-2-one #, AKOS000277449, FD67369, LP00330, PB17055, SDCCGSBI-0050318.P003, 7,8-Dihydroxycoumarin, >=97%, powder, NCGC00015349-01, NCGC00015349-02, NCGC00015349-03, NCGC00015349-04, NCGC00015349-05, NCGC00015349-06, NCGC00015349-12, NCGC00093770-01, NCGC00093770-02, NCGC00261015-01, AS-63138, DB-051567, CS-0008778, D4001, EU-0000106, EU-0100330, NS00001177, SW000346-2, C03093, D 5564, 2H-1-Benzopyran-2-one, 7,8-dihydroxy-(9CI), EN300-7424503, AE-641/02519040, SR-01000075820-1, SR-01000075820-2, BRD-K61269089-001-01-4, BRD-K61269089-001-02-2, BRD-K61269089-001-05-5, Q27102315, InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12, 207-632-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Simple coumarins
Deep Smiles O=ccccco6)cO)ccc6))O
Heavy Atom Count 13.0
Classyfire Class Coumarins and derivatives
Description 7,8-dihydroxy-2h-chromen-2-one, also known as daphnetin or 7,8-dihydroxycoumarin, is a member of the class of compounds known as 7,8-dihydroxycoumarins. 7,8-dihydroxycoumarins are coumarins bearing two hydroxyl groups at the C7- and C8-positions of the coumarin skeleton, respectively. 7,8-dihydroxy-2h-chromen-2-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 7,8-dihydroxy-2h-chromen-2-one can be found in chickpea and watermelon, which makes 7,8-dihydroxy-2h-chromen-2-one a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CCC2CCCCC2O1
Classyfire Subclass Hydroxycoumarins
Isotope Atom Count 0.0
Molecular Complexity 248.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47989, P54300, P00533, P23219, n.a., P02545, Q99714, Q27686, B2RXH2, Q16637, Q9NUW8, P10828, P10636, P0A6C1, P00352, Q01453, P97697, P16050, O97447, P27695, P15428, P40225, P08482, Q6W5P4, P10635, P08684, P06746, Q92830, Q99549, P21728, Q96KQ7, O15648, P83916, P07378, O15296, Q13526, Q13951, Q96QE3, P39748, O75496, P05177, Q9UNA4, O89049, P11021, P49798, Q9Y253, Q9UBT6, Q9NPD5, Q9Y6L6, P54646, Q8IU85, Q96NX5, Q9UQM7, Q13554, Q13557, Q13555, Q16566, Q96RR4, P24941, Q00534, Q00532, O96017, P49759, P49760, P49761, Q9HCP0, P78368, Q9Y6M4, O43293, Q09013, P49841, P23458, P36507, P52564, Q99683, Q15759, P27361, Q16659, Q9P289, P51955, Q9HC98, O95747, O96013, Q9P286, Q9NQU5, Q00536, O15530, P11309, Q9P1W9, Q86V86, P53350, O00444, P17612, Q9BVS4, P51812, Q9H2G2, O94804, O75716, Q9UEE5, Q15208, Q13043, Q9UKE5, Q96KB5, Q99986, Q86Y07, Q8IV63, O00506, P11166, O97467, O61059, P0DTD1, Q07820
Iupac Name 7,8-dihydroxychromen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT967, NPT285, NPT30, NPT483, NPT149, NPT48, NPT93, NPT50, NPT46, NPT51, NPT94, NPT796, NPT792, NPT49, NPT151, NPT96, NPT1416, NPT110, NPT109, NPT59, NPT208, NPT57
Xlogp 1.2
Gsk 4 400 Rule True
Molecular Formula C9H6O4
Scaffold Graph Node Bond Level O=c1ccc2ccccc2o1
Prediction Swissadme 0.0
Inchi Key ATEFPOUAMCWAQS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -2.095
Rotatable Bond Count 0.0
Logd 0.501
Synonyms 7,8-Dihydroxycoumarin, 8CI, Daphnetin, Daphnetol, 7,8-dihydroxycoumarin, 78-dihydroxycoumarin, daphnetin
Esol Class Soluble
Functional Groups c=O, cO, coc
Compound Name Daphnetin
Prediction Hob Swissadme 0.0
Exact Mass 178.027
Formal Charge 0.0
Monoisotopic Mass 178.027
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 178.14
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 -1.2050173692307693
Inchi InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Smiles C1=CC(=C(C2=C1C=CC(=O)O2)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins