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Tanshinone IIB - ≥97%, high purity , CAS No.17397-93-2
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Tanshinones, isotanshinones, and derivatives
Alternative Parents
Phenanthrenes and derivatives Naphthofurans Tetralins Naphthalenes O-quinones Aryl ketones Heteroaromatic compounds Furans Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Tanshinone skeleton - Phenanthrene - Naphthofuran - Naphthalene - Tetralin - O-quinone - Quinone - Aryl ketone - Benzenoid - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Alcohol - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
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.
Names and Identifiers
IUPAC Name
(6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
INCHI
InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
InChIKey
XDUXBBDRILEIEZ-LJQANCHMSA-N
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
Isomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)CO
Alternate CAS
17397-93-2
PubChem CID
9926694
MeSH Entry Terms
tanshinone;tanshinone I;tanshinone II A;tanshinone II B;tanshinone IIA;tanshinone IIB;TTE-50
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
310.300 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
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
529.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
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