Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07416"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
Diacylglycerols
Organic Compounds
Lipids
Glycerolipids
Diacylglycerols
Fatty Acid Esters
Dicarboxylic Acids and Derivatives
Carboxylic Acid Esters
Ethers
Enolates
Polyamines
Primary Alcohols
fatty acid ester
dicarboxylic acid derivative
carboxylic acid ester
carboxylic acid derivative
polyamine
ether
primary alcohol
enolate
alcohol
logP
3.32
ALOGPS
logS
-3.6
ALOGPS
Water Solubility
7.21e-02 g/l
ALOGPS
logP
3.56
ChemAxon
IUPAC Name
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
ChemAxon
Traditional IUPAC Name
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
ChemAxon
Molecular Weight
302.4064
ChemAxon
Monoisotopic Weight
302.20932407
ChemAxon
SMILES
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC
ChemAxon
Molecular Formula
C16H30O5
ChemAxon
InChI
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
ChemAxon
InChIKey
InChIKey=JCEXPOMAGTUEEX-AWEZNQCLSA-N
ChemAxon
Polar Surface Area (PSA)
72.83
ChemAxon
Refractivity
80.28
ChemAxon
Polarizability
35.26
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.58
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
448271
PubChem Substance
99443887
ChemSpider
395124
PDB
B3H
BE0001355
pH-gated potassium channel KcsA
Streptomyces lividans
# 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
pH-gated potassium channel KcsA
Inorganic ion transport and metabolism
Acts as a potassium ion channel
kcsA
Cell membrane; multi-pass membrane protein
28-50
88-111
10.66
17694.0
Streptomyces lividans
GenBank Gene Database
Z37969
GenBank Protein Database
1089906
UniProtKB
P0A334
UniProt Accession
KCSA_STRLI
>Voltage-gated potassium channel
MPPMLSGLLARLVKLLLGRHGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLI
TYPRALWWSVETATTVGYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQE
RRGHFVRHSEKAAEEAYTRTTRALHERFDRLERMLDDNRR
>483 bp
ATGCCACCCATGCTGTCCGGTCTTCTGGCCAGATTGGTCAAACTGCTGCTCGGGCGCCAC
GGCAGTGCGCTGCACTGGAGGGCCGCGGGTGCCGCGACGGTCCTCCTGGTGATCGTCCTC
CTCGCGGGCTCGTACTTGGCCGTCCTGGCTGAGCGCGGCGCACCGGGCGCGCAGCTGATC
ACGTATCCGCGGGCGCTGTGGTGGTCCGTGGAGACCGCGACGACCGTCGGCTACGGCGAC
CTGTACCCCGTGACTCTGTGGGGCCGGCTCGTGGCCGTGGTGGTGATGGTCGCCGGGATC
ACCTCCTTCGGTCTGGTGACCGCCGCGCTGGCCACCTGGTTCGTCGGCCGGGAACAAGAG
CGCCGGGGCCACTTCGTGCGCCACTCCGAGAAGGCCGCCGAGGAGGCGTACACGCGGACG
ACCCGGGCGCTGCACGAGCGTTTCGACCGTTTGGAGCGAATGCTCGACGACAACCGCCGG
TGA
PF07885
Ion_trans_2
component
voltage-gated potassium channel complex
component
protein complex
function
transporter activity
function
ion transporter activity
function
ion channel activity
function
voltage-gated ion channel activity
function
voltage-gated potassium channel activity
process
cellular physiological process
process
potassium ion transport
process
transport
process
ion transport
process
cation transport
process
monovalent inorganic cation transport
process
physiological process
BE0003836
Ig kappa chain C region
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
Ig kappa chain C region
Involved in antigen binding
IGKC
2p12
None
5.68
11608.8
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:5716
GeneCards
IGKC
GenBank Gene Database
J00241
GenBank Protein Database
185945
UniProtKB
P01834
UniProt Accession
IGKC_HUMAN
>Ig kappa chain C region
TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS
KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
PF07654
C1-set
BE0003864
pH-gated potassium channel KcsA
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
# 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
pH-gated potassium channel KcsA
Inorganic ion transport and metabolism
Acts as a potassium ion channel (By similarity)
kcsA
Cell membrane
28-50
88-111
10.66
17693.5
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
GeneCards
kcsA
GenBank Gene Database
AL939132
GenBank Protein Database
7799279
UniProtKB
P0A333
UniProt Accession
KCSA_STRCO
>Voltage-gated potassium channel
MPPMLSGLLARLVKLLLGRHGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLI
TYPRALWWSVETATTVGYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQE
RRGHFVRHSEKAAEEAYTRTTRALHERFDRLERMLDDNRR
>1275 bp
TTGACCGGCATGCAGATGCCCAGCGGAGTGCACGCACTGGTCAGGCGGACCCACGAAGAG
CGCGTCATGCGTGCGCTGCAGGAGAACGGCGCCATGAGCCGGGGCGAGATCGCCCGGGTC
GTGGGCCTGTCCCGCACCACCCTGTCCGAGATCACCGGCAACCTCCTGCAACGCGGTGCC
ATCGTGGTCGTCGACACCGACGCCTCCCGCCGCGAGGGCAGCGGGCGGCCGGCCGAACGG
CTGGCGCTCGACCCGGCGTCGGCGCAGTTCATGGGCGTCGACTTCGGACACCGGCGCGTC
CACGTCGTCGTCGCCGACGCCGCGCACGAGATCATGGTCTCCGGCTCCGTCCGGTACGAG
GACACCGCGACCTGGCCGACCCGCACGGAACGGGCCCTGGAACTGGTCGACCGGCTCAGC
GGCGAGGCCGGGGTCCACTACGGGGCGTTGCAGGGCATCGGCATCGGCGTACCCGGTCCC
TACCCGGCTCCGGAGGGGGCGGCCTGGCCGCGCGCCACCCCGGGCACCACGGTGCTGCGC
CCGGCACCCGAGGGCGTCGACGTGGCCTTCGCCGAACGCTTCGACGCACCGGTCATCGTC
GACAACAACACCCGGCTGGCCGCCCTCGCCGAGGCGATCAGCGGCGCCGACAGCGTCGCC
GACCTGGTCTACGTACGCCTGTCGGACGGCGTCGGCGGCGGACTCGTCGTCGGGGGCCAG
CTGGTGACGGGTTCGTCCGGGCTGGCCGGCGAGCTGGGACACGTGACCGTGGAACCGGCG
GGCCGCCCCTGTCGCTGCGGCAAGCGGGGCTGCCTGGAGACCGTGGCCTCGGTGCCCGGA
ATCCTCGCCGCCTGCTGGGAGTTCGGCCTGCGCCTGGAGAACCTCGACGACCTCGCCGCC
GCCGTGCGCCGCGCCCACCCCGTCGTGGACCGGGTGCTGCGGGAGGCCGCGGGGGCGCTG
GGCCGGGTGGTCGGCGCCGCGACCATGATGCTGAACCCGGCGAAGGTGGTCATCGGCGGC
GAGATCACCCGGCTGGCGCCCGTCCTCGTGGAACAGGTCGCCGCCACCCTCGCCGCCGAG
ATCTTCCCGACCGCCTCGGCGGGACCCGTCGTGGCCGCCGCCCGGCTCTCCGACGACGAC
GGCGCCATCGGCGCGCTCGCCGCGGTCTTCCACAGCTCACCCCTCCTGGCGAGGTATCCC
GAAACCGCCGACGTGAAGGGCCGTTCCGATGCACCCCACTCCGCCACCGAAGGAGCCGCC
CATGTCCGTCCTTGA
PF07885
Ion_trans_2
component
voltage-gated potassium channel complex
component
protein complex
function
transporter activity
function
ion transporter activity
function
ion channel activity
function
voltage-gated ion channel activity
function
voltage-gated potassium channel activity
process
transport
process
ion transport
process
cation transport
process
monovalent inorganic cation transport
process
physiological process
process
cellular physiological process
process
potassium ion transport
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object