Oosporein - ≥99% , CAS No.475-54-7

CAS: 475-54-7 Cat. No.: O651415 Molecular Weight: 306.22 PubChem CID: 135426831

GRADE & PURITY ≥99%

Synonyms

O0057 | (Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl- | AKOS040754830 | Mandol (TN) | 2-(2,5-dihydroxy-4-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone | BS-1604 | NSC 88466 | DTXSI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Oosporein is a red crystalline metabolite produced by a toxin-producing strain of Chaetomium trilaterale . Chaetomium trilaterale is isolated from moldy Peanuts. Oosporein inhibits plant growth and produces phytotoxic effects

Form:Solid

IC50& Target:Microbial Metabolite

Specifications

Synonyms

O0057 | (Bi-1, 4-cyclohexadien-1-yl)-3, 3', 6, 6'-tetrone, 2, 2', 5, 5'-tetrahydroxy-4, 4'-dimethyl- | AKOS040754830 | Mandol (TN) | 2-(2, 5-dihydroxy-4-methyl-3, 6-dioxo-cyclohexa-1, 4-dien-1-yl)-3, 6-dihydroxy-5-methyl-1, 4-benzoquinone | BS-1604 | NSC 88466 | DTXSI

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Oosporein is a red crystalline metabolite produced by a toxin-producing strain of Chaetomium trilaterale . Chaetomium trilaterale is isolated from moldy Peanuts. Oosporein inhibits plant growth and produces phytotoxic effects.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)C)O)O
• IUPAC Name: 2-(2,5-dihydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione
• InChIKey: DHMPJEGFPQTNFX-UHFFFAOYSA-N
• INCHI: 1S/C14H10O8/c1-3-7(15)11(19)5(12(20)8(3)16)6-13(21)9(17)4(2)10(18)14(6)22/h15,17,20,22H,1-2H3
• Isomeric SMILES: CC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)C)O)O
• Alternate CAS: 475-54-7
• PubChem CID: 135426831
• NSC Number: 88466
• MeSH Entry Terms: 3,3',6,6'-tetrahydroxy-5,5'-dimethyl-2,2'-bi-p- benzoquinone;oosporein
• Molecular Weight: 306.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinones
              • Level8 Benzoquinones
                • Level9 P-benzoquinones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinones - Benzoquinones
• Direct Parent: P-benzoquinones
• Alternative Parents: Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-benzoquinone - Vinylogous acid - Enol - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
• 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

Associated Targets(Human)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

Discover Target: DUSP3

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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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HepG2 (196354 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-N (28205 Activities)

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HeLa (62764 Activities)

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Associated Targets(non-human)

Vero (26788 Activities)

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Dengue virus type 2 NS3 protein (2214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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ORF 73 (309 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 50 mg/mL (163.28 mM)
• Molecular Weight: 306.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 306.038 Da
• Monoisotopic Mass: 306.038 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 733.000
• 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