Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03021"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the diterpenes. These are terpene compounds formed by four isoprene units.
Diterpenes
Organic Compounds
Lipids
Prenol Lipids
Diterpenes
Macrolides and Analogues
Oxazoles
Carboxylic Acid Esters
Secondary Alcohols
Tertiary Amines
Ketones
Ethers
Enolates
Polyamines
Enamines
Aldehydes
macrolide
oxazole
azole
tertiary amine
carboxylic acid ester
ketone
secondary alcohol
polyamine
enamine
carboxylic acid derivative
enolate
ether
organonitrogen compound
amine
alcohol
carbonyl group
aldehyde
logP
4.52
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
1.32e-02 g/l
ALOGPS
logP
5.08
ChemAxon
IUPAC Name
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
ChemAxon
Traditional IUPAC Name
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
ChemAxon
Molecular Weight
883.0352
ChemAxon
Monoisotopic Weight
882.462638218
ChemAxon
SMILES
CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@@H](OC)[C@@H]1C)=N2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)CO
ChemAxon
Molecular Formula
C46H66N4O13
ChemAxon
InChI
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1
ChemAxon
InChIKey
InChIKey=DIOFXPZEAVIPDB-OYYPEJFMSA-N
ChemAxon
Polar Surface Area (PSA)
226.99
ChemAxon
Refractivity
251.67
ChemAxon
Polarizability
95.57
ChemAxon
Rotatable Bond Count
16
ChemAxon
H Bond Acceptor Count
12
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
14.03
ChemAxon
pKa (strongest basic)
4.36
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936559
PubChem Substance
46505993
ChemSpider
16744250
PDB
ULA
BE0002101
Actin, alpha skeletal muscle
Human
# 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
Actin, alpha skeletal muscle
Cytoskeleton
Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells
ACTA1
1q42.13-q42.2
Cytoplasm
None
5.05
42052.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:129
GenAtlas
ACTA1
GeneCards
ACTA1
GenBank Gene Database
J00068
GenBank Protein Database
178029
UniProtKB
P68133
UniProt Accession
ACTS_HUMAN
Alpha-actin-1
>Actin, alpha skeletal muscle
MCDEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEA
QSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREK
MTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRL
DLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEK
SYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNV
MSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWIT
KQEYDEAGPSIVHRKCF
>1134 bp
ATGTGCGACGAAGACGAGACCACCGCCCTCGTGTGCGACAATGGCTCCGGCCTGGTGAAA
GCCGGCTTCGCCGGGGATGACGCCCCTAGGGCCGTGTTCCCGTCCATCGTGGGCCGCCCC
CGACACCAGGGCGTCATGGTCGGTATGGGTCAGAAAGATTCCTACGTGGGCGACGAGGCT
CAGAGCAAGAGAGGTATCCTGACCCTGAAGTACCCTATCGAGCACGGCATCATCACCAAC
TGGGATGACATGGAGAAGATCTGGCACCACACCTTCTACAACGAGCTTCGCGTGGCTCCC
GAGGAGCACCCCACCCTGCTCACCGAAGCCCCCCTCAATCCCAAGGCCAACCGCGAGAAG
ATGACCCAGATCATGTTTGAGACCTTCAACGTGCCCGCCATGTACGTGGCCATCCAGGCC
GTGCTGTCCCTCTACGCCTCCGGCAGGACCACCGGCATCGTGCTGGACTCCGGCGACGGC
GTCACCCACAACGTGCCCATTTATGAGGGCTACGCGCTGCCGCACGCCATCATGCGCCTG
GACCTGGCGGGCCGCGATCTTACCGACTACCTGATGAAGATCCTCACTGAGCGTGGCTAC
TCCTTCGTGACCACAGCTGAGCGCGAGATCGTGCGCGACATCAAGGAGAAGCTGTGCTAC
GTGGCCCTGGACTTCGAGAACGAGATGGCGACGGCCGCCTCCTCCTCCTCCCTGGAAAAG
AGCTACGAGCTGCCAGACGGGCAGGTCATCACCATCGGCAACGAGCGCTTCCGCTGCCCG
GAGACGCTCTTCCAGCCCTCCTTCATCGGTATGGAGTCGGCGGGCATTCACGAGACCACC
TACAACAGCATCATGAAGTGTGACATCGACATCAGGAAGGACCTGTATGCCAACAACGTC
ATGTCGGGGGGCACCACGATGTACCCTGGGATCGCTGACCGCATGCAGAAAGAGATCACC
GCGCTGGCACCCAGCACCATGAAGATCAAGATCATCGCCCCGCCGGAGCGCAAATACTCG
GTGTGGATCGGCGGCTCCATCCTGGCCTCGCTGTCCACCTTCCAGCAGATGTGGATCACC
AAGCAGGAGTACGACGAGGCCGGCCCTTCCATCGTCCACCGCAAATGCTTCTAG
PF00022
Actin
component
intracellular non-membrane-bound organelle
component
cytoskeleton
component
actin cytoskeleton
component
actin filament
component
organelle
component
non-membrane-bound organelle
function
motor activity
function
structural constituent of cytoskeleton
function
binding
function
protein binding
function
structural molecule activity
"
|
| owl:sameAs | |
| rdfs:label |
"Ulapualide A"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object