Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07716"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
Oxanes
Organic Compounds
Heterocyclic Compounds
Oxanes
Secondary Alcohols
Primary Alcohols
Polyamines
Ethers
secondary alcohol
ether
polyamine
primary alcohol
alcohol
logP
0.36
ALOGPS
logS
-2.3
ALOGPS
Water Solubility
2.19e+00 g/l
ALOGPS
logP
-0.11
ChemAxon
IUPAC Name
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol
ChemAxon
Traditional IUPAC Name
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol
ChemAxon
Molecular Weight
422.4688
ChemAxon
Monoisotopic Weight
422.194067936
ChemAxon
SMILES
[H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2
ChemAxon
Molecular Formula
C22H30O8
ChemAxon
InChI
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1
ChemAxon
InChIKey
InChIKey=VDRIXSJOPKVWKM-HXGIDPQASA-N
ChemAxon
Polar Surface Area (PSA)
106.84
ChemAxon
Refractivity
107.92
ChemAxon
Polarizability
45.46
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.96
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
45480632
PubChem Substance
99444187
PDB
ENE
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object