Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07703"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
Macrolides and Analogues
Organic Compounds
Phenylpropanoids and Polyketides
Macrolides and Analogues
Secondary Alcohols
Ketones
Carboxylic Acid Esters
Polyamines
ketone
secondary alcohol
carboxylic acid ester
carboxylic acid derivative
polyamine
alcohol
carbonyl group
logP
2.6
ALOGPS
logS
-3.1
ALOGPS
Water Solubility
2.45e-01 g/l
ALOGPS
logP
3.6
ChemAxon
IUPAC Name
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
ChemAxon
Traditional IUPAC Name
10-deoxymethynolide
ChemAxon
Molecular Weight
296.4018
ChemAxon
Monoisotopic Weight
296.198759384
ChemAxon
SMILES
[H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O
ChemAxon
Molecular Formula
C17H28O4
ChemAxon
InChI
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
ChemAxon
InChIKey
InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N
ChemAxon
Polar Surface Area (PSA)
63.6
ChemAxon
Refractivity
82.8
ChemAxon
Polarizability
33.23
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.45
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5282031
PubChem Substance
99444174
ChemSpider
4445261
PDB
E4H
BE0004058
Type I polyketide synthase PikAIV
Streptomyces venezuelae
# 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
Type I polyketide synthase PikAIV
Secondary metabolites biosynthesis, transport and catabolism
pikAIV
Cytoplasmic
None
4.68
141912.8
Streptomyces venezuelae
GeneCards
pikAIV
GenBank Gene Database
AF079138
GenBank Protein Database
3800832
UniProtKB
Q9ZGI2
UniProt Accession
Q9ZGI2_STRVZ
>Type I polyketide synthase PikAIV
MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV
AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA
MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG
NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP
GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA
INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT
YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS
AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV
PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR
DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV
DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY
VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT
ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV
PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL
PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH
RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR
CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL
AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL
AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS
FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL
LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA
MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM
RDHAPAVAEAVLSWLDAIEGIEGAGK
>969 bp
ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG
TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC
GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC
GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC
GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC
AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG
CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG
TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC
CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG
CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC
ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG
GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG
AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC
GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT
CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG
GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG
AGCGCGTGA
PF00550
PP-binding
PF00109
ketoacyl-synt
PF02801
Ketoacyl-synt_C
PF00698
Acyl_transf_1
PF00975
Thioesterase
function
transferase activity
function
hydrolase activity, acting on ester bonds
function
binding
function
catalytic activity
function
hydrolase activity
function
cofactor binding
process
organic acid metabolism
process
carboxylic acid metabolism
process
physiological process
process
fatty acid metabolism
process
fatty acid biosynthesis
process
metabolism
process
cellular metabolism
process
biosynthesis
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object