6-Feruloylcatalpol - Moligand™, ≥96% , CAS No.770721-33-0

CAS: 770721-33-0 Cat. No.: F731218 Molecular Weight: 538.50 EC Number: 804-203-2

GRADE & PURITY Moligand™, ≥96%

Synonyms

6-Feruloylcatalpol | 770721-33-0 | 6-O-feruloylcatalpol | 6''-O-trans-Feruloylcatalpol | CHEBI:69800 | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

6-Feruloylcatalpol is a natural product of Picrorhiza, Plantaginaceae. 6-Feruloylcatalpol can be used as a reference standard.

Specifications

Synonyms

6-Feruloylcatalpol | 770721-33-0 | 6-O-feruloylcatalpol | 6''-O-trans-Feruloylcatalpol | CHEBI:69800 | [(1S, 2S, 4S, 5S, 6R, 10S)-2-(hydroxymethyl)-10-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3, 9-dioxatricyclo[4.4.0.02, 4]dec-7-en-5-yl]

Specifications & Purity

Moligand™, ≥96%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: RMSKZOXJAHOIER-GGKKSNITSA-N
• INCHI: 1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• Alternate CAS: 770721-33-0,64461-95-6
• Molecular Weight: 538.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Hexoses O-glycosyl compounds Methoxyphenols Styrenes Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Oxanes Enoate esters Secondary alcohols Oxacyclic compounds Epoxides Dialkyl ethers Polyols Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Methoxyphenol - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Fatty acid ester - Monosaccharide - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Polyol - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Alcohol - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• External Descriptors: hydroxycinnamic acid

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

Associated Targets(Human)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 538.500 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 538.169 Da
• Monoisotopic Mass: 538.169 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 912.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1