Acolbifene , Estrogen receptor modulator, CAS No.182167-02-8, Estrogen receptor modulator

CAS: 182167-02-8 Cat. No.: A353766 Molecular Weight: 457.56

Synonyms

(s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]-phenyl]-2h-1-benzopyran-7-ol | SMR000568485 | (+)-(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-1-benzopyran-7-ol | (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pip

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]-phenyl]-2h-1-benzopyran-7-ol | SMR000568485 | (+)-(2S)-3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-1-benzopyran-7-ol | (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pip

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.

Action Type

MODULATOR

Mechanism of action

Estrogen receptor modulator

Product Properties

• ALogP: 5.2

Names and Identifiers

• Canonical Smiles: CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
• InChIKey: DUYNJNWVGIWJRI-LJAQVGFWSA-N
• INCHI: 1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1
• Isomeric SMILES: CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O
• Molecular Weight: 457.56
• Reaxy-Rn: 7666136
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7666136&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Hydroxyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Hydroxyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxyflavonoids
• Alternative Parents: Hydroxyisoflavonoids Isoflav-3-enes Flav-3-enes Stilbenes 1-benzopyrans Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxyflavonoid - Hydroxyisoflavonoid - Isoflav-3-ene skeleton - Isoflavonoid skeleton - Isoflavonoid - Flav-3-ene - Stilbene - Benzopyran - 1-benzopyran - Phenoxy compound - Phenol ether - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Piperidine - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

HSD17B7 Tchem 3-keto-steroid reductase (330 Activities)

Discover Target: HSD17B7

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 457.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 457.225 Da
• Monoisotopic Mass: 457.225 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 674.000
• 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

References

1. Chao Lu, Lingang Zhao, Liyuan Tian, Chenguang Lin, Lei Wu.  (2024)  Antidepressant advantage of Chaihushugan san in female mice: A novel signaling mechanism in hippocampus.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:39053711] [10.1016/j.jep.2024.118627]