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Apigetrin

PubChem CID: 5280704

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Compound Synonyms 578-74-5, Apigetrin, COSMOSIIN, Apigenin 7-glucoside, Cosmosiine, Cosmosioside, APIGENIN-7-GLUCOSIDE, Apigenin 7-O-beta-D-glucoside, Cosmetin, Cosemetin, Cosmoside, Apigenin 7-O-glucoside, Apigenin-7-O-glucoside, UNII-7OF2S66PCH, Apigenin 7-O-beta-D-glucopyranoside, 7OF2S66PCH, apigenin 7-O-beta-glucoside, NSC-407303, 7-O-(beta-D-Glucosyl)apigenin, CHEBI:16778, Apigenin, 7-beta-D-glucopyranoside, EINECS 209-430-5, 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone, 5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, NSC 407303, 7-O-beta-D-glucosyl-apigenin, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 4',5,7-TRIHYDROXYFLAVONE 7-GLUCOSIDE, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, Apigenin 7-beta-D-glucoside, MFCD00016787, APIGENIN-7-GLUCOSIDE (USP-RS), APIGENIN-7-GLUCOSIDE [USP-RS], 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, Apigenin 7-O-.beta.-D-glucoside, Cosmociin, 7-O-(.beta.-D-Glucosyl)apigenin, Apigenin 7-O-.beta.-D-glucopyranoside, Apigenin-7-O-, A-D-glucopyranoside, Spectrum_000176, SpecPlus_000927, APIGETRIN [MI], Spectrum2_001752, Spectrum3_001249, Spectrum4_001741, Spectrum5_000562, 7-O-beta-D-Glucosylapigenin, BSPBio_002758, KBioGR_002182, KBioSS_000656, SPECTRUM211950, DivK1c_007023, SCHEMBL146404, SPBio_001884, Apigenin 7-beta-glucopyranoside, CHEMBL487017, MEGxp0_001431, Apigenin 7-glucoside (Standard), HY-N0578R, KBio1_001967, KBio2_000656, KBio2_003224, KBio2_005792, KBio3_002258, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, APIGENIN 7-O-?-GLUCOSIDE, Apigenin 7-O-beta-glucopyranoside, KMOUJOKENFFTPU-QNDFHXLGSA-N, 7-O-beta-D-Glucopyranosylapigenin, DTXSID401028774, HMS1923E03, Apigetrin(Apigenin-7-O-glucoside), HY-N0578, BDBM50378582, CCG-38803, s9125, AKOS025117305, Apigenin-7-O-.beta.-D-glucopyranoside, CS-5931, MA09740, 4H-1-Benzopyran-4-one, 7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, NCGC00178486-01, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, Apigenin 7-glucoside, analytical standard, AS-75174, DA-52071, NS00079827, 4',5,7-Trihydroxyflavone 7-beta-D-glucoside, C04608, Q2858304, BRD-K13642330-001-01-8, APIGENIN 7-O-GLUCOSIDE (CONSTITUENT OF CHAMOMILE), Apigenin 7-glucoside, primary pharmaceutical reference standard, APIGENIN 7-O-GLUCOSIDE (CONSTITUENT OF CHAMOMILE) [DSC], Apigenin 7-glucoside, EuropePharmacopoeia (EP) Reference Standard, Apigenin-7-O-glucoside 1000 microg/mL in Acetone:Dimethyl sulfoxide, Apigenin 7-glucoside, United States Pharmacopeia (USP) Reference Standard, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, 209-430-5, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, Apigenin 7-O-glucoside, 5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Description Apiumetrin, also known as 7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone or cosmosiin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apiumetrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apiumetrin can be found in wild celery, which makes apiumetrin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 675.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P80457, n.a., B4URF0, P10481, Q9Y6L6, Q9NPD5, P01375, Q4QEW7, Q02127, P14679, P0DTD1
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.1
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C21H20O10
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key KMOUJOKENFFTPU-QNDFHXLGSA-N
Silicos It Class Soluble
Fcsp3 0.2857142857142857
Logs -3.964
Rotatable Bond Count 4.0
Logd 0.829
Synonyms 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone, Apigenin 7-O-glucoside, Apigetrin, Cosmetin, Cosmosioside, 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl b-D-glucopyranoside, 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside, 7-(b-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-(Β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-O-b-D-Glucosyl-5,7,4'-trihydroxyflavone, 7-O-Β-D-glucosyl-5,7,4'-trihydroxyflavone, 4',5,7-Trihydroxyflavone 7-beta-D-glucoside, 4',5,7-Trihydroxyflavone 7-β-D-glucoside, 7-O-beta-D-Glucopyranosylapigenin, 7-O-beta-D-Glucosylapigenin, 7-O-Β-D-glucopyranosylapigenin, 7-O-Β-D-glucosylapigenin, Apigenin 7-beta-D-glucoside, Apigenin 7-beta-glucopyranoside, Apigenin 7-glucoside, Apigenin 7-O-beta-D-glucopyranoside, Apigenin 7-O-beta-D-glucoside, Apigenin 7-O-beta-glucopyranoside, Apigenin 7-O-beta-glucoside, Apigenin 7-O-β-D-glucopyranoside, Apigenin 7-O-β-D-glucoside, Apigenin 7-O-β-glucopyranoside, Apigenin 7-O-β-glucoside, Apigenin 7-β-D-glucoside, Apigenin 7-β-glucopyranoside, Apigenin-7-glucoside, Cosmociin, Cosmoside, Cosmosiine, Apigenin-7-D-glucoside, Apigenin-7-O-beta-D-glucopyranoside, Apigenin 7-O-b-D-glucoside, Cosmosiin, 4’,5,7-Trihydroxyflavone 7-β-D-glucoside, Apigenin-7-O-4C1-beta-D-glucoside, Apigenin-7-O-4C1-β-D-glucoside, 7-glucosides of apigenin, apigenin 7-glucoside, apigenin-7-glucoside, apigenin-7-o-glucoside, apigetrin, cosmosiin
Esol Class Soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Apigetrin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 432.106
Formal Charge 0.0
Monoisotopic Mass 432.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 432.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.6827976838709686
Inchi InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Smiles C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Flavonoid-7-O-glycosides
Np Classifier Superclass Flavonoids