Cinerubin B , CAS No.35906-51-5

CAS: 35906-51-5 Cat. No.: C1272139 PubChem CID: 73593

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
• IUPAC Name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• InChIKey: ZBDDFHXUDIPRSM-DQCCILMQSA-N
• INCHI: 1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48,51H,8,12-15H2,1-7H3/t16-,17-,18-,21-,25-,26-,27-,28-,29-,34-,38+,39+,41-,42+/m0/s1
• Isomeric SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@H]7[C@@H]([C@@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)N(C)C)O
• Alternate CAS: 35906-51-5
• PubChem CID: 73593
• MeSH Entry Terms: cinerubine B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Anthracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Anthracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracyclines
• Alternative Parents: Tetracenequinones Aminoglycosides Anthracenecarboxylic acids Anthraquinones Naphthalenecarboxylic acids and derivatives Disaccharides O-glycosyl compounds Tetralins Pyranodioxins Aryl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 1,4-dioxanes Oxanes Methyl esters Vinylogous acids Tertiary alcohols Cyclic ketones Amino acids and derivatives Trialkylamines Dialkyl ethers Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Aldehydes Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracycline - Anthracyclinone-skeleton - Aminoglycoside core - Tetracenequinone - Anthracene carboxylic acid - Anthracene carboxylic acid or derivatives - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - 1-naphthalenecarboxylic acid or derivatives - Disaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - Pyranodioxin - Aryl ketone - Amino saccharide - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Para-dioxane - Oxane - Tertiary alcohol - Vinylogous acid - Methyl ester - Cyclic ketone - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Ketone - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Acetal - Dialkyl ether - Ether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aldehyde - Carbonyl group - Amine - Alcohol - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
• 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

Chemical and Physical Properties

• Molecular Weight: 825.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 825.321 Da
• Monoisotopic Mass: 825.321 Da
• Topological Polar Surface Area: 226.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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