Danshenol B , CAS No.189308-09-6

CAS: 189308-09-6 Cat. No.: D991226 PubChem CID: 3083515

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
• IUPAC Name: (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
• InChIKey: KZLPKGGMSDHTRS-YTEVENLXSA-N
• INCHI: 1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
• 異性体SMILES: C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
• 代替CAS番号: 189308-09-6
• PubChem CID: 3083515
• MeSH用語: danshenol B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: 11-alpha-hydroxysteroids Oxosteroids Delta-5-steroids Delta-7-steroids Oxasteroids and derivatives Phenanthrols Naphthofurans Naphthalenes Tetralins Beta-hydroxy ketones Acyloins Dihydrofurans Vinylogous esters Tertiary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Hydroxysteroid - 12-oxosteroid - Oxosteroid - 11-alpha-hydroxysteroid - 11-hydroxysteroid - Delta-5-steroid - Delta-7-steroid - 15-oxasteroid - Steroid - Phenanthrol - Phenanthrene - Naphthofuran - Tetralin - Naphthalene - Benzenoid - Beta-hydroxy ketone - Acyloin - Tertiary alcohol - Vinylogous ester - Dihydrofuran - Ketone - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
• 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

化学的性質と物理的性質

• 分子量: 354.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 354.183 Da
• Monoisotopic Mass: 354.183 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 676.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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