Roquefortine C - ≥98% , CAS No.58735-64-1

CAS: 58735-64-1 Cat. No.: R276095 Molecular Weight: 389.45 PubChem CID: 21608802

GRADE & PURITY ≥98%

Synonyms

DTXSID20891816 | (1S,4E,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione | 2H-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE-1,4(3H,5AH)-DIONE, 10B-(1,1-DIMETHYL-2-PROPE

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. It is important to note that this product is reported to be light sensitive. Store In the Dark. Store under desiccating conditions.

Specifications

Synonyms

DTXSID20891816 | (1S, 4E, 7S, 9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2, 5, 16-triazatetracyclo[7.7.0.02, 7.010, 15]hexadeca-10, 12, 14-triene-3, 6-dione | 2H-PYRAZINO(1', 2':1, 5)PYRROLO(2, 3-B)INDOLE-1, 4(3H, 5AH)-DIONE, 10B-(1, 1-DIMETHYL-2-PROPE

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Mycotoxin. Potent neurotoxin. Inhibits Cytochrome p450. Inhibits lymphocyte proliferation. Penicillin metabolite. Shows tremorgenic effects in vivo. Orally active.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769013
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769013
• Canonical Smiles: CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25
• IUPAC Name: (1S,4E,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• InChIKey: SPWSUFUPTSJWNG-JJUKSXGLSA-N
• INCHI: 1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
• Isomeric SMILES: CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25
• PubChem CID: 21608802
• Molecular Weight: 389.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Alpha amino acids and derivatives Indoles Indolines 2,5-dioxopiperazines N-alkylpiperazines Benzenoids Pyrroles Pyrrolidines Imidazoles Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Alpha-amino acid or derivatives - Indole - Dihydroindole - Dioxopiperazine - 2,5-dioxopiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Heteroaromatic compound - Pyrrolidine - Pyrrole - Tertiary carboxylic acid amide - Azole - Imidazole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BT-474 (2113 Activities)

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MCF-10A (2462 Activities)

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MCF7 (126967 Activities)

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MDA-MB-468 (9477 Activities)

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SK-BR-3 (5175 Activities)

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MDA-MB-231 (73002 Activities)

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Associated Targets(non-human)

Bacillus subtilis (32866 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol and in DMSO
• Sensitivity: light sensitive
• Molecular Weight: 389.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 389.185 Da
• Monoisotopic Mass: 389.185 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 777.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1