L-Centchroman - ≥98% , CAS No.78994-23-7

CAS: 78994-23-7 Cat. No.: L693956 Molecular Weight: 457.6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

MODULATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C
• IUPAC Name: 1-[2-[4-[(3R,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine
• InChIKey: XZEUAXYWNKYKPL-WDYNHAJCSA-N
• INCHI: 1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m1/s1
• Isomeric SMILES: CC1([C@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C
• Molecular Weight: 457.6
• Reaxy-Rn: 8513527
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8513527&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-O-methylated isoflavonoids
• Alternative Parents: Neoflavans Isoflavans Stilbenes 2,2-dimethyl-1-benzopyrans Phenoxy compounds Anisoles Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-methoxyisoflavonoid-skeleton - Isoflavan - Neoflavan - Neoflavonoid skeleton - Stilbene - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• 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)

Ishikawa (877 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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DHCR24 Tchem Delta(24)-sterol reductase (295 Activities)

Discover Target: DHCR24

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Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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ESR1 Estrogen receptor (4 Activities)

Discover Target: ESR1

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: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 457.262 Da
• Monoisotopic Mass: 457.262 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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