Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08264"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE"
|
| drugbank:description |
"
experimental
This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Naphthalenes
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Benzene and Substituted Derivatives
Secondary Alcohols
1,2-Diols
Polyamines
benzene
1,2-diol
secondary alcohol
polyamine
alcohol
logP
0.63
ALOGPS
logS
-0.86
ALOGPS
Water Solubility
2.25e+01 g/l
ALOGPS
logP
1
ChemAxon
IUPAC Name
(1R,2S)-1,2-dihydronaphthalene-1,2-diol
ChemAxon
Traditional IUPAC Name
(1R,2S)-1,2-dihydronaphthalene-1,2-diol
ChemAxon
Molecular Weight
162.1852
ChemAxon
Monoisotopic Weight
162.068079564
ChemAxon
SMILES
[H][C@]1(O)C=CC2=C(C=CC=C2)[C@@]1([H])O
ChemAxon
Molecular Formula
C10H10O2
ChemAxon
InChI
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1
ChemAxon
InChIKey
InChIKey=QPUHWUSUBHNZCG-VHSXEESVSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
47.38
ChemAxon
Polarizability
16.89
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
13.2
ChemAxon
pKa (strongest basic)
-3.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
44343
PubChem Compound
440294
PubChem Substance
99444735
ChemSpider
389268
PDB
NDH
BE0004259
Naphthalene 1,2-dioxygenase subunit alpha
Pseudomonas putida
# 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
Naphthalene 1,2-dioxygenase subunit alpha
Inorganic ion transport and metabolism
Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis- naphthalene dihydrodiol
ndoB
None
5.86
49607.2
Pseudomonas putida
GeneCards
ndoB
GenBank Gene Database
M23914
GenBank Protein Database
151393
UniProtKB
P0A110
UniProt Accession
NDOB_PSEPU
Naphthalene 1,2-dioxygenase ISP alpha
>Naphthalene 1,2-dioxygenase subunit alpha
MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPAPGDYVTAKMG
IDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFVCSYHGWGFGSNGELQSVPFE
KDLYGESLNKKCLGLKEVARVESFHGFIYGCFDQEAPPLMDYLGDAAWYLEPMFKHSGGL
ELVGPPGKVVIKANWKAPAENFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGL
QMTSKYGSGMGVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV
FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQRTFGPAGFWES
DDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYPGVVGKSAIGETSYRGFYRAY
QAHVSSSNWAEFEHASSTWHTELTKTTDR
>315 bp
TACCCCATCTGAGGATTGCTTTATGACAGTAAAGTGGATTGAAGCAGTCGCTCTTTCTGA
CATCCTTGAAGGTGACGTCCTCGGCGTGACTGTCGAGGGCAAGGAGCTGGCGCTGTATGA
AGTTGAAGGCGAAATCTACGCTACCGACAACCTGTGCACGCATGGTTCCGCCCGCATGAG
TGATGGTTATCTCGAGGGTAGAGAAATCGAATGCCCCTTGCATCAAGGTCGGTTTGACGT
TTGCACAGGCAAAGCCCTGTGCGCACCCGTGACACAGAACATCAAAACATATCCAGTCAA
GATTGAGAACCTGCG
PF00355
Rieske
PF00848
Ring_hydroxyl_A
function
binding
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
process
generation of precursor metabolites and energy
process
electron transport
process
aromatic compound metabolism
process
physiological process
process
metabolism
process
cellular metabolism
BE0004260
Naphthalene 1,2-dioxygenase subunit beta
Pseudomonas putida
# 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
Naphthalene 1,2-dioxygenase subunit beta
Involved in naphthalene 1,2-dioxygenase activity
Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis- naphthalene dihydrodiol. The beta subunit may be responsible for the substrate specificity of the enzyme
ndoC
None
7.73
22934.9
Pseudomonas putida
GeneCards
ndoC
GenBank Gene Database
M23914
GenBank Protein Database
151393
UniProtKB
P0A112
UniProt Accession
NDOC_PSEPU
Naphthalene 1,2-dioxygenase ISP beta
>Naphthalene 1,2-dioxygenase subunit beta
MMINIQEDKLVSAHDAEEILRFFNCHDSALQQEATTLLTQEAHLLDIQAYRAWLEHCVGS
EVQYQVISRELRAASERRYKLNEAMNVYNENFQQLKVRVEHQLDPQNWGNSPKLRFTRFI
TNVQAAMDVNDKELLHIRSNVILHRARRGNQVDVFYAAREDKWKRGEGGVRKLVQRFVDY
PERILQTHNLMVFL
>315 bp
TACCCCATCTGAGGATTGCTTTATGACAGTAAAGTGGATTGAAGCAGTCGCTCTTTCTGA
CATCCTTGAAGGTGACGTCCTCGGCGTGACTGTCGAGGGCAAGGAGCTGGCGCTGTATGA
AGTTGAAGGCGAAATCTACGCTACCGACAACCTGTGCACGCATGGTTCCGCCCGCATGAG
TGATGGTTATCTCGAGGGTAGAGAAATCGAATGCCCCTTGCATCAAGGTCGGTTTGACGT
TTGCACAGGCAAAGCCCTGTGCGCACCCGTGACACAGAACATCAAAACATATCCAGTCAA
GATTGAGAACCTGCG
PF00866
Ring_hydroxyl_B
function
catalytic activity
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
aromatic compound metabolism
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object