Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07906"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Isoquinolines and Derivatives
Organic Compounds
Heterocyclic Compounds
Isoquinolines and Derivatives
Nitrobenzenes
Nitro Compounds
1,2-Aminoalcohols
Nitronic Acids
Organic Oxoazanium Compounds
Polyamines
Dialkylamines
Primary Alcohols
benzene
nitronic acid
nitro compound
1,2-aminoalcohol
secondary aliphatic amine
organic oxoazanium
polyamine
primary alcohol
secondary amine
amine
alcohol
organonitrogen compound
logP
0.43
ALOGPS
logS
-2
ALOGPS
Water Solubility
1.97e+00 g/l
ALOGPS
logP
0.88
ChemAxon
IUPAC Name
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
ChemAxon
Traditional IUPAC Name
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
ChemAxon
Molecular Weight
208.2139
ChemAxon
Monoisotopic Weight
208.08479226
ChemAxon
SMILES
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O
ChemAxon
Molecular Formula
C10H12N2O3
ChemAxon
InChI
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
ChemAxon
InChIKey
InChIKey=RNUCRXHRBPLYTA-SECBINFHSA-N
ChemAxon
Polar Surface Area (PSA)
78.08
ChemAxon
Refractivity
55.9
ChemAxon
Polarizability
20.68
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
15.11
ChemAxon
pKa (strongest basic)
8.38
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
10822243
PubChem Substance
99444377
ChemSpider
8997544
PDB
HNT
BE0000865
Phenylethanolamine N-methyltransferase
Human
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Phenylethanolamine N-methyltransferase
Involved in methyltransferase activity
Converts noradrenaline to adrenaline
PNMT
17q21-q22
None
5.96
30855.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9160
GenAtlas
PNMT
GeneCards
PNMT
GenBank Gene Database
J03727
GenBank Protein Database
190142
UniProtKB
P11086
UniProt Accession
PNMT_HUMAN
EC 2.1.1.28
Noradrenaline N-methyltransferase
PNMTase
>Phenylethanolamine N-methyltransferase
MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC
LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA
FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS
AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR
EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL
>849 bp
ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG
GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC
GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC
TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA
GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA
GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC
TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG
CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC
CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT
GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC
ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG
TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG
GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC
CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT
GGGCTGTGA
PF01234
NNMT_PNMT_TEMT
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
catalytic activity
function
transferase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
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