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β-FNA , CAS No.72782-05-9, Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor
Basic Description
Synonyms
DTXSID501316803 | GTPL1631 | methyl (2E)-3-{[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]carbamoyl}prop-2-enoate | C18127 | SCHEMBL1240811 | PDSP2_001549
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenanthrenes and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Tetralins Coumarans Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Piperidines N-acyl amines Tertiary alcohols Methyl esters Enoate esters Trialkylamines Secondary carboxylic acid amides 1,2-aminoalcohols Amino acids and derivatives Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenanthrene - Tetralin - Coumaran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Aralkylamine - N-acyl-amine - Piperidine - Fatty acyl - Cyclic alcohol - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Carbonyl group - Organic oxygen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
External Descriptors
morphinane alkaloid
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl (2E)-3-{[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate
INCHI
InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
InChIKey
PQKHESYTSKMWFP-WZJCLRDWSA-N
Smiles
COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
Isomeric SMILES
COC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
PubChem CID
5311018
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
454.500 g/mol
XLogP3
-0.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
454.21 Da
Monoisotopic Mass
454.21 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
860.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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
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