Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03198"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Thio-Maltohexaose"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the hexose oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses.
Hexose Oligosaccharides
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Oligosaccharides
Thioglycosides
Oxanes
Dithioacetals
Hemiacetals
Secondary Alcohols
1,2-Diols
Primary Alcohols
Thioethers
Acetals
Polyamines
glycosyl compound
s-glycosyl compound
oxane
thioacetal
1,2-diol
hemiacetal
polyol
secondary alcohol
polyamine
primary alcohol
acetal
ether
thioether
alcohol
logP
-2.9
ALOGPS
logS
-0.63
ALOGPS
Water Solubility
2.43e+02 g/l
ALOGPS
logP
-11
ChemAxon
IUPAC Name
(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
ChemAxon
Traditional IUPAC Name
thio-maltohexaose
ChemAxon
Molecular Weight
1039.056
ChemAxon
Monoisotopic Weight
1038.25897347
ChemAxon
SMILES
OC[C@@H]1O[C@H](S[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@@H]3CO)S[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@H](O[C@@H]4CO)S[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C36H62O28S3
ChemAxon
InChI
InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
ChemAxon
InChIKey
InChIKey=UMAYFXWVUSVOCQ-NDTPWSGCSA-N
ChemAxon
Polar Surface Area (PSA)
478.44
ChemAxon
Refractivity
217.04
ChemAxon
Polarizability
99.96
ChemAxon
Rotatable Bond Count
16
ChemAxon
H Bond Acceptor Count
28
ChemAxon
H Bond Donor Count
20
ChemAxon
pKa (strongest acidic)
11.22
ChemAxon
pKa (strongest basic)
-3.7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936604
PubChem Substance
46505416
PDB
TM6
BE0001243
Cyclomaltodextrin glucanotransferase
Bacillus circulans
# 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
unknown
Cyclomaltodextrin glucanotransferase
Carbohydrate transport and metabolism
Cyclizes part of a 1,4-alpha-D-glucan chain by formation of a 1,4-alpha-D-glucosidic bond
Cytoplasmic
None
6.65
78047.0
Bacillus circulans
GenBank Gene Database
X68326
GenBank Protein Database
39420
UniProtKB
P30920
UniProt Accession
CDGT1_BACCI
CGTase
Cyclodextrin-glycosyltransferase
Cyclomaltodextrin glucanotransferase precursor
EC 2.4.1.19
>Cyclomaltodextrin glucanotransferase precursor
MFQMAKRAFLSTTLTLGLLAGSALPFLPASAVYADPDTAVTNKQSFSTDVIYQVFTDRFL
DGNPSNNPTGAAYDATCSNLKLYCGGDWQGLINKINDNYFSDLGVTALWISQPVENIFAT
INYSGVTNTAYHGYWARDFKKTNPYFGTMADFQNLITTAHAKGIKIVIDFAPNHTSPAME
TDTSFAENGRLYDNGTLVGGYTNDTNGYFHHNGGSDFSSLENGIYKNLYDLADFNHNNAT
IDKYFKDAIKLWLDMGVDGIRVDAVKHMPLGWQKSWMSSIYAHKPVFTFGEWFLGSAASD
ADNTDFANKSGMSLLDFRFNSAVRNVFRDNTSNMYALDSMINSTATDYNQVNDQVTFIDN
HDMDRFKTSAVNNRRLEQALAFTLTSRGVPAIYYGTEQYLTGNGDPDNRAKMPSFSKSTT
AFNVISKLAPLRKSNPAIAYGSTQQRWINNDVYVYERKFGKSVAVVAVNRNLSTSASITG
LSTSLPTGSYTDVLGGVLNGNNITSTNGSINNFTLAAGATAVWQYTTAETTPTIGHVGPV
MGKPGNVVTIDGRGFGSTKGTVYFGTTAVTGAAITSWEDTQIKVTIPSVAAGNYAVKVAA
SGVNSNAYNNFTILTGDQVTVRFVVNNASTTLGQNLYLTGNVAELGNWSTGSTAIGPAFN
QVIHQYPTWYYDVSVPAGKQLEFKFFKKNGSTITWESGSNHTFTTPASGTATVTVNWQ
>2157 bp
ATGTTTCAAATGGCCAAACGCGCATTCCTCAGCACCACACTGACCCTCGGCTTGCTTGCC
GGCAGCGCCCTGCCGTTCTTGCCAGCTTCCGCTGTATACGCCGATCCGGACACTGCTGTG
ACCAACAAACAGAGCTTCAGTACAGATGTGATCTACCAAGTATTTACGGATCGCTTTTTG
GACGGCAATCCCTCCAACAACCCCACCGGAGCCGCTTATGATGCCACATGCAGCAATTTG
AAGCTGTACTGCGGCGGAGACTGGCAAGGGTTAATCAACAAAATCAACGATAACTATTTC
AGTGATCTGGGTGTCACAGCGTTGTGGATCTCCCAGCCTGTCGAAAATATTTTTGCGACG
ATCAACTATAGCGGTGTAACCAATACTGCCTACCACGGCTACTGGGCTCGAGACTTCAAA
AAGACCAATCCGTACTTCGGCACGATGGCGGACTTTCAGAACCTGATTACGACGGCTCAT
GCCAAAGGCATCAAGATTGTCATTGACTTTGCACCGAATCACACCTCTCCAGCGATGGAA
ACCGACACCTCTTTTGCCGAAAATGGCAGACTGTACGATAACGGTACACTGGTAGGCGGT
TATACCAATGATACCAACGGGTACTTCCATCACAATGGCGGCTCCGACTTCTCTTCCCTG
GAGAACGGCATCTACAAAAACCTGTATGACCTGGCCGACTTCAACCACAATAATGCGACC
ATCGACAAATACTTCAAAGATGCGATCAAACTGTGGCTTGATATGGGCGTTGACGGTATT
CGGGTGGATGCGGTGAAACATATGCCTCTCGGTTGGCAAAAGAGCTGGATGTCCTCCATC
TACGCACACAAACCCGTGTTCACTTTTGGAGAATGGTTCTTGGGATCAGCTGCATCCGAT
GCAGATAACACGGATTTTGCTAACAAGTCTGGTATGAGCCTGCTCGACTTCCGCTTTAAC
TCTGCGGTGCGTAATGTGTTCCGTGACAACACGTCCAACATGTACGCTCTGGATTCCATG
ATTAACAGCACAGCTACGGACTACAACCAAGTGAACGATCAGGTGACGTTCATCGACAAC
CATGATATGGATCGTTTCAAAACAAGTGCGGTCAACAATCGCCGTCTGGAACAGGCTTTG
GCCTTCACATTGACTTCACGTGGTGTACCTGCCATCTACTATGGTACTGAACAGTATTTG
ACGGGGAATGGCGATCCAGATAACCGGGCCAAAATGCCTTCGTTCTCCAAATCCACTACA
GCTTTTAACGTCATAAGTAAACTCGCGCCTCTGCGCAAATCCAATCCGGCCATTGCCTAC
GGTTCCACACAGCAGCGCTGGATTAATAATGATGTATATGTTTATGAGCGTAAATTCGGC
AAGAGCGTAGCCGTTGTCGCGGTAAACCGCAATCTTTCCACGTCTGCAAGCATTACAGGG
TTAAGCACTTCCCTGCCTACAGGCTCATACACGGATGTGCTTGGCGGGGTGCTGAACGGA
AATAACATCACCTCCACGAATGGTAGCATTAACAACTTCACCCTTGCTGCGGGTGCAACG
GCAGTATGGCAATACACAACTGCCGAAACAACACCAACCATCGGTCATGTTGGTCCGGTT
ATGGGGAAACCCGGTAATGTGGTGACAATTGATGGCCGTGGATTCGGCTCGACGAAAGGC
ACGGTCTACTTCGGCACTACAGCGGTTACCGGAGCAGCGATTACGTCTTGGGAAGATACA
CAGATTAAAGTAACCATCCCTTCCGTTGCCGCTGGCAACTATGCAGTCAAAGTTGCGGCA
AGCGGGGTAAACAGCAATGCATACAACAACTTCACCATCCTGACTGGCGATCAGGTCACC
GTTCGCTTCGTCGTAAACAATGCGTCCACAACGCTTGGACAGAACCTCTATTTGACAGGC
AACGTAGCCGAGCTTGGCAACTGGAGCACCGGTTCGACTGCCATTGGACCCGCATTCAAT
CAGGTCATTCATCAATACCCAACCTGGTACTATGATGTCAGCGTACCGGCAGGCAAACAG
CTGGAGTTCAAATTTTTCAAGAAAAACGGTTCAACGATTACATGGGAAAGCGGTTCTAAC
CACACATTCACTACACCAGCGAGCGGAACAGCCACCGTTACGGTGAACTGGCAGTAA
PF01833
TIG
PF00128
Alpha-amylase
PF02806
Alpha-amylase_C
PF00686
CBM_20
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
amylase activity
function
alpha-amylase activity
function
catalytic activity
function
hydrolase activity
process
physiological process
process
metabolism
process
macromolecule metabolism
process
carbohydrate 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