3,8'-Biapigenin , CAS No.101140-06-1

CAS: 101140-06-1 Cat. No.: B669096 Peso molecular: 538.5 PubChem CID: 10414856

Synonyms

3,8'-Biapigenin | 3,8''-biapigenin | biapigenin | 13,Ii8-Biapigenin | Biapigenin; I3,II8-Biapigenin | 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone

Storage

Room temperature

Specifications

Sinónimos

3, 8'-Biapigenin | 3, 8''-biapigenin | biapigenin | 13, Ii8-Biapigenin | Biapigenin; I3, II8-Biapigenin | 3-[5, 7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | 4', 4''', 5, 5'', 7, 7''-Hexahydroxy-3, 8''-biflavone

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 5

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
• IUPAC Name: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
• INCHI: 1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
• Isómeros SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
• PubChem CID: 10414856
• Peso molecular: 538.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Biflavonoids and polyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Biflavonoids and polyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Biflavonoids and polyflavonoids
• Alternative Parents: Pyranoisoflavonoids Isoflavones Hydroxyisoflavonoids 4'-hydroxyflavonoids Flavones 7-hydroxyflavonoids 5-hydroxyflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bi- and polyflavonoid skeleton - Pyranoisoflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyisoflavonoid - Flavone - Hydroxyflavonoid - Isoflavone - Isoflavonoid skeleton - Isoflavonoid - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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MCF7 (126967 Activities)

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SW480 (6023 Activities)

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A549 (127892 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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GMNN Tbio Geminin (128009 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Objetivos asociados (no humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 538.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 538.09 Da
• Monoisotopic Mass: 538.09 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Qi Dong, Na Hu, Huilan Yue, Honglun Wang, Yue Wei.  (2022)  Rapid screening of α-glucosidase inhibitors in Hypericum perforatum L. using bio-affinity chromatography coupled with UPLC/MS.  BIOMEDICAL CHROMATOGRAPHY,  37  (2): (e5536).  [PMID:36264709] [10.1002/bmc.5536]