Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03393"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
Cyclic Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Esters
Macrolactams
Macrolides and Analogues
Azaspirodecane Derivatives
Phenols and Derivatives
Piperidinones
Delta Lactams
Oxanes
Diazinanes
Secondary Carboxylic Acid Amides
Carboxylic Acid Esters
Carboxylic Acid Hydrazides
Secondary Alcohols
Ketones
Enolates
Carboxylic Acids
Enols
Ethers
Polyamines
Hydrazines and Derivatives
macrolide
alpha-amino acid ester
macrolactam
azaspirodecane
delta-lactam
phenol derivative
piperidinone
oxane
1,2-diazinane
benzene
piperidine
ketone
secondary alcohol
secondary carboxylic acid amide
carboxylic acid ester
carboxylic acid hydrazide
lactam
carboxamide group
ether
polyamine
enol
enolate
carboxylic acid
alcohol
organonitrogen compound
carbonyl group
hydrazine derivative
logP
4.52
ALOGPS
logS
-5
ALOGPS
Water Solubility
1.14e-02 g/l
ALOGPS
logP
5.75
ChemAxon
IUPAC Name
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
ChemAxon
Traditional IUPAC Name
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
ChemAxon
Molecular Weight
1090.3902
ChemAxon
Monoisotopic Weight
1089.661338023
ChemAxon
SMILES
CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O
ChemAxon
Molecular Formula
C60H91N5O13
ChemAxon
InChI
InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1
ChemAxon
InChIKey
InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N
ChemAxon
Polar Surface Area (PSA)
273.39
ChemAxon
Refractivity
310.58
ChemAxon
Polarizability
120.51
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
9.45
ChemAxon
pKa (strongest basic)
0.82
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936659
PubChem Substance
46505741
PDB
SFA
BE0001014
Peptidyl-prolyl cis-trans isomerase A
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
Peptidyl-prolyl cis-trans isomerase A
Posttranslational modification, protein turnover, chaperones
PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
PPIA
7p13
Cytoplasm
None
7.97
18013.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9253
GenAtlas
PPIA
GeneCards
PPIA
GenBank Gene Database
Y00052
GenBank Protein Database
30309
UniProtKB
P62937
UniProt Accession
PPIA_HUMAN
Cyclophilin A
Cyclosporin A-binding protein
EC 5.2.1.8
PPIase A
Rotamase A
>Peptidyl-prolyl cis-trans isomerase A
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGF
MCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTE
WLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
>498 bp
ATGGTCAACCCCACCGTGTTCTTCGACATTGCCGTCGACGGCGAGCCCTTGGGCCGCGTC
TCCTTTGAGCTGTTTGCAGACAAGGTCCCAAAGACAGCAGAAAATTTTCGTGCTCTGAGC
ACTGGAGAGAAAGGATTTGGTTATAAGGGTTCCTGCTTTCACAGAATTATTCCAGGGTTT
ATGTGTCAGGGTGGTGACTTCACACGCCATAATGGCACTGGTGGCAAGTCCATCTATGGG
GAGAAATTTGAAGATGAGAACTTCATCCTAAAGCATACGGGTCCTGGCATCTTGTCCATG
GCAAATGCTGGACCCAACACAAATGGTTCCCAGTTTTTCATCTGCACTGCCAAGACTGAG
TGGTTGGATGGCAAGCATGTGGTGTTTGGCAAAGTGAAAGAAGGCATGAATATTGTGGAG
GCCATGGAGCGCTTTGGGTCCAGGAATGGCAAGACCAGCAAGAAGATCACCATTGCTGAC
TGTGGACAACTCGAATAA
PF00160
Pro_isomerase
process
protein folding
process
physiological process
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object