Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07462"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Benzophenones
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzophenones
Diphenylmethanes
Nitrophenols and Derivatives
Acetophenones
Nitrobenzenes
Aminophenols
Catechols
Benzoyl Derivatives
Ketones
Nitro Compounds
Nitronic Acids
Enolates
Enols
Organic Oxoazanium Compounds
Polyamines
nitrophenol derivative
acetophenone
nitrobenzene
benzoyl
aminophenol
1,2-diphenol
phenol derivative
nitronic acid
nitro compound
ketone
organic oxoazanium
enol
enolate
polyamine
amine
carbonyl group
organonitrogen compound
logP
2.36
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
1.22e-01 g/l
ALOGPS
logP
2.77
ChemAxon
IUPAC Name
4-benzoyl-3-nitrobenzene-1,2-diol
ChemAxon
Traditional IUPAC Name
4-benzoyl-3-nitrobenzene-1,2-diol
ChemAxon
Molecular Weight
259.2143
ChemAxon
Monoisotopic Weight
259.048072403
ChemAxon
SMILES
OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O
ChemAxon
Molecular Formula
C13H9NO5
ChemAxon
InChI
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
ChemAxon
InChIKey
InChIKey=ICLKAUQIPVFHOI-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
103.35
ChemAxon
Refractivity
67.92
ChemAxon
Polarizability
24.37
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
6.2
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
6914595
PubChem Substance
99443933
ChemSpider
5290477
PDB
BIE
BE0002089
Catechol O-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
Catechol O-methyltransferase
Involved in O-methyltransferase activity
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol
COMT
22q11.21-q11.23|22q11.21
Isoform S-COMT:Cytoplasm. Isoform MB-COMT:Cell membrane; single-pass type II membrane protein; extra
7-26
5.15
30037.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2228
GenAtlas
COMT
GeneCards
COMT
GenBank Gene Database
M65212
GenBank Protein Database
180920
UniProtKB
P21964
UniProt Accession
COMT_HUMAN
EC 2.1.1.6
>Catechol O-methyltransferase
MPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLLMGDTKEQRIL
NHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDAVIQEHQPSVLLELGAYCG
YSAVRMARLLSPGARLITIEINPDCAAITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKY
DVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFE
CTHYQSFLEYREVVDGLEKAIYKGPGSEAGP
>816 bp
ATGCCGGAGGCCCCGCCTCTGCTGTTGGCAGCTGTGTTGCTGGGCCTGGTGCTGCTGGTG
GTGCTGCTGCTGCTTCTGAGGCACTGGGGCTGGGGCCTGTGCCTTATCGGCTGGAACGAG
TTCATCCTGCAGCCCATCCACAACCTGCTCATGGGTGACACCAAGGAGCAGCGCATCCTG
AACCACGTGCTGCAGCATGCGGAGCCCGGGAACGCACAGAGCGTGCTGGAGGCCATTGAC
ACCTACTGCGAGCAGAAGGAGTGGGCCATGAACGTGGGCGACAAGAAAGGCAAGATCGTG
GACGCCGTGATTCAGGAGCACCAGCCCTCCGTGCTGCTGGAGCTGGGGGCCTACTGTGGC
TACTCAGCTGTGCGCATGGCCCGCCTGCTGTCACCAGGGGCGAGGCTCATCACCATCGAG
ATCAACCCCGACTGTGCCGCCATCACCCAGCGGATGGTGGATTTCGCTGGCGTGAAGGAC
AAGGTCACCCTTGTGGTTGGAGCGTCCCAGGACATCATCCCCCAGCTGAAGAAGAAGTAT
GATGTGGACACACTGGACATGGTCTTCCTCGACCACTGGAAGGACCGGTACCTGCCGGAC
ACGCTTCTCTTGGAGGAATGTGGCCTGCTGCGGAAGGGGACAGTGCTACTGGCTGACAAC
GTGATCTGCCCAGGTGCGCCAGACTTCCTAGCACACGTGCGCGGGAGCAGCTGCTTTGAG
TGCACACACTACCAATCGTTCCTGGAATACAGGGAGGTGGTGGACGGCCTGGAGAAGGCC
ATCTACAAGGGCCCAGGCAGCGAAGCAGGGCCCTGA
PF01596
Methyltransf_3
function
transferase activity
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
O-methyltransferase activity
function
catalytic activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object