Hydroxytanshinone , CAS No.18887-18-8

CAS: 18887-18-8 Cat. No.: H1307735 PubChem CID: 5318349

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Room temperature

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Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O

IUPAC Name

9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

InChIKey

UPCWCCRFMPIOAP-UHFFFAOYSA-N

INCHI

1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12,20H,6-7H2,1-3H3

Isomere SMILES

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O

Alternative CAS-Nummer

18887-18-8

PubChem CID

5318349

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Phenanthrols Naphthofurans Tetralins Naphthalenes O-quinones Aryl ketones Heteroaromatic compounds Furans Secondary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Phenanthrol - Phenanthrene - Naphthofuran - Naphthalene - Tetralin - O-quinone - Aryl ketone - Quinone - Benzenoid - Furan - Heteroaromatic compound - Ketone - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 310.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 310.121 Da
• Monoisotopic Mass: 310.121 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1