Lanceolarin , CAS No.15914-68-8

CAS: 15914-68-8 Cat. No.: L961403 PubChem CID: 5492234

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
• InChIKey: VGKGODYADVWBQB-NRIIMPDMSA-N
• INCHI: 1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1
• Isomeric SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
• Alternate CAS: 15914-68-8
• PubChem CID: 5492234
• MeSH Entry Terms: biochanin-A-7-apiosyl(1-2)glucoside;lanceolarin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavonoid O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: 4'-O-methylisoflavones Hydroxyisoflavonoids Isoflavones Phenolic glycosides Chromones Disaccharides O-glycosyl compounds Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Oxolanes Vinylogous acids Heteroaromatic compounds Tertiary alcohols Secondary alcohols Polyols Oxacyclic compounds Acetals Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - 4p-o-methylisoflavone - Isoflavone - Hydroxyisoflavonoid - Phenolic glycoside - O-glycosyl compound - Glycosyl compound - Disaccharide - Chromone - 1-benzopyran - Benzopyran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Oxane - Benzenoid - Heteroaromatic compound - Oxolane - Tertiary alcohol - Vinylogous acid - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Organic oxygen compound - Alcohol - Primary alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: Isoflavonoids

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: 578.500 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 578.164 Da
• Monoisotopic Mass: 578.164 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 939.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 15914-68-8. InChIKey VGKGODYADVWBQB-NRIIMPDMSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.