Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08090"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the ureides. These are compounds containing an ureide group with the general structure R1-CO-NH-CO-N(R)2R3, formally derived by the acylation of urea.
Ureides
Organic Compounds
Organic Acids and Derivatives
Organic Carbonic Acids and Derivatives
Ureas
Piperidines
Secondary Alcohols
Tertiary Amines
1,2-Diols
Polyamines
piperidine
1,2-diol
secondary alcohol
tertiary amine
polyol
polyamine
amine
alcohol
organonitrogen compound
logP
1.1
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
3.71e+00 g/l
ALOGPS
logP
0.95
ChemAxon
IUPAC Name
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
ChemAxon
Traditional IUPAC Name
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
ChemAxon
Molecular Weight
316.3932
ChemAxon
Monoisotopic Weight
316.199822016
ChemAxon
SMILES
[H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O
ChemAxon
Molecular Formula
C15H28N2O5
ChemAxon
InChI
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
ChemAxon
InChIKey
InChIKey=QJILQIWQVOAQBB-KRIYVDMXSA-N
ChemAxon
Polar Surface Area (PSA)
105.75
ChemAxon
Refractivity
80.43
ChemAxon
Polarizability
35.59
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
12.16
ChemAxon
pKa (strongest basic)
2.52
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937123
PubChem Substance
99444561
PDB
LGS
BE0001810
Beta-glucosidase A
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
# 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
Beta-glucosidase A
Carbohydrate transport and metabolism
Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose
bglA
Cytoplasmic
None
5.64
51549.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
X74163
GenBank Protein Database
395291
UniProtKB
Q08638
UniProt Accession
BGLA_THEMA
Beta-D- glucoside glucohydrolase
Cellobiase
EC 3.2.1.21
Gentiobiase
>Beta-glucosidase A
MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR
WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY
HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH
APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR
FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV
KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV
SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD
YSTQKRIVKDSGYWYSNVVKNNGLED
>1341 bp
ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG
ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT
ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA
TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC
AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT
TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT
CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG
GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC
TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC
GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA
CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT
TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA
TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC
CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG
TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG
AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA
GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA
GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT
AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT
CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC
CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC
TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA
AACAACGGTCTGGAAGACTGA
PF00232
Glyco_hydro_1
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
catalytic activity
function
hydrolase activity
process
carbohydrate metabolism
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdfs:label |
"(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object