3-O-Methyl Estradiol - Moligand™, ≥98% , Channel blocker of TRPML1;Inhibitor of TRPML1;Inhibitor of TRPML2;Inhibitor of TRPML3, CAS No.1035-77-4, Channel blocker of TRPML1;Inhibitor of TRPML1;Inhibitor of TRPML2;Inhibitor of TRPML3

CAS: 1035-77-4 Cat. No.: E610190 Formula: C₁₉H₂₆O₂ Molecular Weight: 286.41 EC Number: 213-858-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Methoxyoestradiol | NSC 58851 | 3-Methoxyestradiol | 17beta-Estradiol 3-methyl ether | Oestradiol 3-methyl ether | 3-O-Methyl Estradiol | 3-Methoxy-13β-methyl-1,3,5(10)-gonatrien-17β-ol | 17β)-3-Methoxyestra-1,3,5(10)-trien-17-ol | 3-O-Methylestradiol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-Methoxyoestradiol | NSC 58851 | 3-Methoxyestradiol | 17beta-Estradiol 3-methyl ether | Oestradiol 3-methyl ether | 3-O-Methyl Estradiol | 3-Methoxy-13β-methyl-1,3,5(10)-gonatrien-17β-ol | 17β)-3-Methoxyestra-1,3,5(10)-trien-17-ol | 3-O-Methylestradiol

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

CHANNEL BLOCKER, INHIBITOR

Mechanism of action

Channel blocker of TRPML1;Inhibitor of TRPML1;Inhibitor of TRPML2;Inhibitor of TRPML3

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508817275
• Canonical Smiles: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC
• IUPAC Name: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• InChIKey: ULAADVBNYHGIBP-GFEQUFNTSA-N
• INCHI: 1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC
• WGK Germany: 2
• Alternate CAS: 94535-16-7,1035-77-4
• NSC Number: 58851
• MeSH Entry Terms: 3-methoxy-17 beta-estradiol;E2 methyl;estradiol-17 beta-3-methyl ether;estradiol-17 beta-3-methyl ether, ((13alpha,17alpha)-(+-))-isomer;estradiol-17 beta-3-methyl ether, ((13alpha,17beta)-(+-))-isomer;estradiol-17 beta-3-methyl ether, ((14beta,17alpha)-(
• Molecular Weight: 286.41
• Reaxy-Rn: 1914697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914697&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Phenanthrenes and derivatives Tetralins Anisoles Alkyl aryl ethers Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 17-hydroxysteroid - Estrane-skeleton - Hydroxysteroid - Phenanthrene - Tetralin - Anisole - Alkyl aryl ether - Benzenoid - Cyclic alcohol - Secondary alcohol - Ether - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane 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)

MCOLN2 Tchem Mucolipin-2 (0 Activities)

Discover Target: MCOLN2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MCOLN1 Tchem Mucolipin-1 (0 Activities)

Discover Target: MCOLN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MCOLN3 Tchem Mucolipin-3 (0 Activities)

Discover Target: MCOLN3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

Mechanisms of Action

Chemical and Physical Properties

• x_flash_point_drop_fahrenheit: 35.6 °F
• x_flash_point_drop_centigrade: 2 °C
• Molecular Weight: 286.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 286.193 Da
• Monoisotopic Mass: 286.193 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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