Danshenxinkun D , CAS No.98873-76-8

CAS: 98873-76-8 Cat. No.: D1010148 PubChem CID: 127172

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
• IUPAC Name: 8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione
• InChIKey: LOLTUKHHUOCHAV-UHFFFAOYSA-N
• INCHI: 1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3
• Isomeric SMILES: CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
• Alternate CAS: 98873-76-8
• PubChem CID: 127172
• MeSH Entry Terms: danshenxinkun D

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Naphthopyranones Phenanthrenes and derivatives Naphthoquinones Quinones Aryl ketones Pyranones and derivatives Vinylogous esters Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Naphthopyranone - Naphthopyran - Phenanthrene - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Pyranone - Pyran - Benzenoid - Vinylogous ester - Ketone - Organoheterocyclic compound - Oxacycle - Primary alcohol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• 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: 336.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 336.136 Da
• Monoisotopic Mass: 336.136 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1