Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08332"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Anthracenes
Organic Compounds
Benzenoids
Acenes and Derivatives
Anthracenes
Benzene and Substituted Derivatives
Enolates
Organic Peroxides
Carboxylic Acids
Polyamines
benzene
polyamine
enolate
organic peroxide
carboxylic acid
carboxylic acid derivative
logP
3.67
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
1.44e-02 g/l
ALOGPS
logP
3.31
ChemAxon
IUPAC Name
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
ChemAxon
Traditional IUPAC Name
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
ChemAxon
Molecular Weight
296.3172
ChemAxon
Monoisotopic Weight
296.104859
ChemAxon
SMILES
C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1
ChemAxon
Molecular Formula
C18H16O4
ChemAxon
InChI
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+
ChemAxon
InChIKey
InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N
ChemAxon
Polar Surface Area (PSA)
55.76
ChemAxon
Refractivity
80.24
ChemAxon
Polarizability
30.86
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.12
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
446966
PubChem Substance
99444803
ChemSpider
21542399
PDB
OX1
BE0002815
Ig gamma-1 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 gamma-1 chain C region
IGHG1
14q32.33
None
8.31
36106.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:5525
GenAtlas
IGHG1
UniProtKB
P01857
UniProt Accession
IGHG1_HUMAN
>Ig gamma-1 chain C region
ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS
GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG
PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN
STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE
LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW
QQGNVFSCSVMHEALHNHYTQKSLSLSPGK
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