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7-Benzylidenenaltrexone , CAS No.153611-34-8
Basic Description
Synonyms
BNTX | 7-benzylidenenaltrexone | 7(E)-Benzylidenenaltrexone | (E)-7-Benzylidenenaltrexone | 7-Benzylidine-7-dehydronaltrexone | CHEBI:138855 | BDBM50454798 | PDSP2_001550 | SDCCGSBI-0633734.P001 | 153611-34-8 | C20167 | BRD-K18722736-001-01-3 | (4R,4aS,6E
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
Isoquinolones and derivatives Tetralins Coumarans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Piperidines Benzene and substituted derivatives Tertiary alcohols Trialkylamines 1,2-aminoalcohols Ketones Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenanthrene - Isoquinolone - Tetralin - Coumaran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Piperidine - Cyclic alcohol - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Ketone - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Alcohol - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - 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
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.
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
(4R,4aS,6E,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
INCHI
InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1
InChIKey
WXOUFNFMPVMGFZ-BDQAUFNLSA-N
Smiles
C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O
Isomeric SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C/C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
Molecular Weight
429.5
Reaxy-Rn
6852937
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6852937&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
429.500 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
429.194 Da
Monoisotopic Mass
429.194 Da
Topological Polar Surface Area
70.000 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
832.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
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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