Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02906"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
Iridoids and Derivatives
Organic Compounds
Lipids
Prenol Lipids
Monoterpenes
Monocyclic Monoterpenes
Ketones
Polyamines
Carbonyl Hydrates
ketone
polyamine
carbonyl hydrate
carbonyl group
logP
0.76
ALOGPS
logS
-0.67
ALOGPS
Water Solubility
3.99e+01 g/l
ALOGPS
logP
0.88
ChemAxon
IUPAC Name
(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
ChemAxon
Traditional IUPAC Name
(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
ChemAxon
Molecular Weight
186.2481
ChemAxon
Monoisotopic Weight
186.125594442
ChemAxon
SMILES
[H][C@@]1(C)C(=O)C[C@@]([H])(CC(O)O)C1(C)C
ChemAxon
Molecular Formula
C10H18O3
ChemAxon
InChI
InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
ChemAxon
InChIKey
InChIKey=KAXFPJKKGITBPU-RQJHMYQMSA-N
ChemAxon
Polar Surface Area (PSA)
57.53
ChemAxon
Refractivity
49.46
ChemAxon
Polarizability
20.33
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
12.55
ChemAxon
pKa (strongest basic)
-3.7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5287884
PubChem Substance
46506193
ChemSpider
4450169
PDB
CAX
BE0002845
6-oxocamphor hydrolase
Rhodococcus sp.
# 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
6-oxocamphor hydrolase
Involved in catalytic activity
camK
None
4.72
28484.0
Rhodococcus sp.
GenBank Gene Database
AF323755
UniProtKB
Q93TU6
UniProt Accession
CAMK_RHOSO
>6-oxocamphor hydrolase
MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRE
NKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVT
NHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELD
ARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLG
LAHEALAAIDLGMESEQ
>774 bp
ATGAAGCAATTGGCCACCCCCTTCCAGGAGTACTCACAGAAGTACGAGAACATCCGCCTC
GAACGAGACGGCGGCGTCCTCCTGGTCACCGTCCACACCGAAGGCAAGAGCCTGGTGTGG
ACCTCAACCGCACACGACGAGCTGGCCTACTGCTTCCACGACATCGCGTGCGACCGGGAG
AACAAGGTCGTCATCCTCACCGGCACCGGCCCCTCGTTCTGCAACGAGATCGACTTCACC
TCGTTCAACCTCGGCACCCCGCACGACTGGGACGAGATCATCTTCGAAGGCCAGCGTCTG
CTCAACAACCTGCTGAGTATCGAGGTGCCGGTCATCGCGGCGGTCAACGGACCGGTGACC
AACCACCCGGAGATCCCCGTCATGTCGGACATCGTCCTCGCCGCGGAGTCCGCCACCTTC
CAGGACGGACCGCACTTCCCTTCCGGCATCGTGCCCGGGGACGGCGCCCACGTGGTGTGG
CCGCACGTGCTGGGCTCGAACCGTGGACGCTACTTCCTGCTGACCGGCCAGGAACTCGAT
GCTCGCACCGCCCTCGACTACGGCGCGGTCAACGAGGTCCTGTCCGAGCAGGAGCTGCTG
CCCCGCGCCTGGGAGCTCGCCCGCGGTATCGCCGAGAAACCGCTCCTGGCCCGCCGGTAC
GCCCGCAAGGTGCTGACCCGTCAGCTGCGGCGGGTCATGGAAGCCGACCTGAGTCTCGGC
CTCGCGCACGAAGCGCTCGCCGCCATCGATCTGGGAATGGAGTCCGAACAGTGA
PF00378
ECH
function
catalytic activity
process
physiological process
process
metabolism
"
|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"(2s,4s)-Alpha-Campholinic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object