Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03785"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the carbocyclic fatty acids. These are fatty acids contaning a carbocylic ring .
Carbocyclic Fatty Acids
Organic Compounds
Lipids
Fatty Acids and Conjugates
Carbocyclic Fatty Acids
Fatty Alcohols
Branched Fatty Acids
Beta Hydroxy Acids and Derivatives
Unsaturated Fatty Acids
Dicarboxylic Acids and Derivatives
Carboxylic Acid Esters
Secondary Alcohols
Carboxylic Acids
Polyamines
Ethers
Enolates
beta-hydroxy acid
hydroxy acid
dicarboxylic acid derivative
secondary alcohol
carboxylic acid ester
enolate
ether
carboxylic acid
carboxylic acid derivative
polyamine
alcohol
logP
3.74
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
6.41e-02 g/l
ALOGPS
logP
3.24
ChemAxon
IUPAC Name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
ChemAxon
Traditional IUPAC Name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
ChemAxon
Molecular Weight
422.5549
ChemAxon
Monoisotopic Weight
422.266838948
ChemAxon
SMILES
[H][C@@](O)(CC[C@@]1([H])[C@@]([H])(C)C=CC2=C[C@]([H])(C)C[C@]([H])(OC(=O)[C@@]([H])(C)CC)[C@]12[H])C[C@@]([H])(O)CC(O)=O
ChemAxon
Molecular Formula
C24H38O6
ChemAxon
InChI
InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
ChemAxon
InChIKey
InChIKey=QLJODMDSTUBWDW-BXMDZJJMSA-N
ChemAxon
Polar Surface Area (PSA)
104.06
ChemAxon
Refractivity
116.67
ChemAxon
Polarizability
47.46
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
4.21
ChemAxon
pKa (strongest basic)
-2.7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
64727
PubChem Substance
46506686
ChemSpider
58269
PDB
LVA
BE0001856
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Pseudomonas mevalonii
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Lipid transport and metabolism
P.mevalonii can use mevalonate as sole carbon source. With this enzyme mevalonate is deacetylated to HMG-CoA
mvaA
None
6.71
45591.0
Pseudomonas mevalonii
GenBank Gene Database
M24015
GenBank Protein Database
151259
UniProtKB
P13702
UniProt Accession
MVAA_PSEMV
EC 1.1.1.88
HMG-CoA reductase
>3-hydroxy-3-methylglutaryl-coenzyme A reductase
MSLDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFEL
PYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVG
IQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVD
VRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFS
GEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGH
YGSLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQALAEIAVAV
GLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVDWVARQLVEYHDVRADRAVA
LLKQKRGQ
>1287 bp
ATGAGCCTCGATTCCCGCCTGCCCGCTTTCCGTAACCTGTCCCCTGCCGCGCGCCTGGAC
CACATCGGCCAGTTGCTCGGCCTGAGCCACGACGATGTCAGCCTGCTGGCCAACGCCGGT
GCCCTGCCGATGGACATCGCCAACGGCATGATCGAAAACGTCATCGGCACCTTCGAGCTG
CCCTATGCCGTGGCCAGCAACTTCCAGATCAATGGCCGTGATGTGCTGGTGCCGCTGGTG
GTGGAAGAGCCCTCGATCGTCGCCGCTGCTTCGTACATGGCCAAGCTGGCCCGTGCCAAC
GGCGGCTTCACCACCTCCAGCAGCGCCCCGCTGATGCATGCCCAGGTACAGATCGTCGGC
ATACAGGACCCGCTCAATGCACGCCTGAGCCTGCTGCGCCGCAAAGACGAAATCATTGAA
CTGGCCAACCGCAAGGACCAGTTGCTCAACAGCCTCGGCGGCGGCTGCCGCGACATCGAA
GTGCACACCTTCGCCGATACCCCGCGTGGCCCGATGCTGGTGGCGCACCTGATCGTCGAT
GTACGCGATGCCATGGGCGCCAACACCGTCAATACCATGGCCGAGGCCGTTGCGCCGCTG
ATGGAAGCCATCACCGGGGGCCAGGTACGCCTGCGCATTCTGTCCAACCTGGCCGACCTG
CGCCTGGCCAGGGCCCAGGTGCGGATTACTCCGCAGCAACTGGAAACGGCCGAATTCAGT
GGCGAGGCAGTGATCGAAGGCATCCTCGACGCCTACGCCTTCGCTGCGGTCGACCCTTAC
CGCGCGGCCACCCACAACAAGGGCATCATGAATGGCATCGACCCACTGATCGTCGCCACT
GGCAACGACTGGCGTGCAGTGGAAGCCGGCGCCCATGCGTATGCCTGCCGCAGTGGTCAC
TACGGCTCGCTGACCACCTGGGAAAAGGACAACAACGGCCATTTGGTCGGCACCCTGGAA
ATGCCGATGCCCGTAGGCCTGGTCGGCGGCGCCACCAAAACCCATCCGCTGGCGCAACTG
TCGCTGCGCATCCTCGGCGTGAAAACAGCCCAGGCGCTCGCTGAGATTGCCGTGGCCGTA
GGCCTGGCGCAAAACCTCGGGGCCATGCGCGCCCTGGCCACCGAAGGCATCCAGCGCGGC
CACATGGCCCTGCATGCGCGCAATATTGCCGTGGTGGCGGGCGCCCGAGGCGATGAGGTG
GACTGGGTTGCCCGGCAGTTGGTGGAATACCACGACGTGCGCGCCGACCGCGCCGTAGCA
CTGCTGAAACAAAAGCGCGGCCAATGA
function
oxidoreductase activity
function
oxidoreductase activity, acting on CH-OH group of donors
function
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
function
hydroxymethylglutaryl-CoA reductase (NADPH) activity
function
hydroxymethylglutaryl-CoA reductase activity
function
catalytic activity
process
metabolism
process
biosynthesis
process
primary metabolism
process
lipid metabolism
process
physiological process
"
|
| rdfs:label |
"(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object