Scandenin , CAS No.5084-00-4

CAS: 5084-00-4 Cat. No.: S669266 Formula: C₂₆H₂₆O₆ Peso molecolare: 434.5

Synonyms

Scandenin|SDCCGMLS-0066849.P001|2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-|2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-|4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one|4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-2H,8H-pyrano[2,3-f]chromen-2-one #|4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-pyrano[2,3-h][1]benzopyranone

Storage

Room temperature

Specifiche

Sinonimi

Scandenin | SDCCGMLS-0066849.P001 | 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)- | 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)- | 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2 Mostra altro

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

5.4

Nomi e identificatori

Sorrisi canonici

CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C

IUPAC Name

4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one

InChIKey

AAKJUGSASOCUFQ-UHFFFAOYSA-N

INCHI

1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3

Isomeri SMILES

CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C

Peso molecolare

434.5

Reaxy-Rn

367822

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=367822&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass Pyranoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Pyranoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoisoflavonoids
• Alternative Parents: Hydroxyisoflavonoids Isoflav-3-enones Angular pyranocoumarins Pyranochromenes 2,2-dimethyl-1-benzopyrans Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoisoflavonoid - Isoflav-3-enone skeleton - Hydroxyisoflavonoid - Pyranocoumarin - Angular pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Coumarin - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
• External Descriptors: Other Flavonoids

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

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Obiettivi associati (non umani)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 434.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 434.173 Da
• Monoisotopic Mass: 434.173 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 5084-00-4, the molecular formula is C26H26O6, and the molecular weight is 434.5 g/mol. InChIKey AAKJUGSASOCUFQ-UHFFFAOYSA-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.