Urdamycin B , CAS No.104542-46-3

CAS: 104542-46-3 Cat. No.: U1279651 PubChem CID: 175974

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Specifications

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アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)CC(C6)(C)O)O)OC7CC(C(C(O7)C)O)O
• IUPAC Name: (3R)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• InChIKey: RVYIFZVNJLDNAV-VSYBRGMMSA-N
• INCHI: 1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1
• 異性体SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O
• 代替CAS番号: 104542-46-3
• PubChem CID: 175974
• MeSH用語: urdamycin B;urdamycin-B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Angucyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Angucyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Angucyclines
• Alternative Parents: Anthraquinones Phenanthrols O-glycosyl compounds Disaccharides Tetralins Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Tertiary alcohols Secondary alcohols Oxacyclic compounds Acetals Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angucycline core - 9,10-anthraquinone - Anthraquinone - Phenanthrol - Anthracene - Phenanthrene - Disaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Oxane - Vinylogous acid - Tertiary alcohol - Secondary alcohol - Ketone - Organoheterocyclic compound - Oxacycle - Dialkyl ether - Acetal - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.
• External Descriptors: oligosaccharide

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

化学的性質と物理的性質

• 分子量: 696.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 696.278 Da
• Monoisotopic Mass: 696.278 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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