Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06903"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the triquinane sesquiterpenes.
Triquinane Sesquiterpenes
Organic Compounds
Lipids
Prenol Lipids
Sesquiterpenes
Polyamines
Enolates
Carboxylic Acids
enolate
polyamine
carboxylic acid
carboxylic acid derivative
logP
3.59
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
4.15e-02 g/l
ALOGPS
logP
3.29
ChemAxon
IUPAC Name
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid
ChemAxon
Traditional IUPAC Name
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid
ChemAxon
Molecular Weight
234.334
ChemAxon
Monoisotopic Weight
234.161979948
ChemAxon
SMILES
[H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O
ChemAxon
Molecular Formula
C15H22O2
ChemAxon
InChI
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
ChemAxon
InChIKey
InChIKey=DCFDRCCHOOORSB-JOXOIDLHSA-N
ChemAxon
Polar Surface Area (PSA)
37.3
ChemAxon
Refractivity
67.41
ChemAxon
Polarizability
26.71
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.94
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937034
PubChem Substance
99443374
PDB
1PL
BE0003748
1-deoxypentalenic acid 11-beta-hydroxylase
Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680)
# 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
1-deoxypentalenic acid 11-beta-hydroxylase
ptlH
None
5.68
32264.0
Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680)
GeneCards
ptlH
GenBank Gene Database
BA000030
GenBank Protein Database
29603637
UniProtKB
Q82IZ1
UniProt Accession
PTLH_STRAW
Fe(II)/alpha-ketoglutarate dependent hydroxylase
>1-deoxypentalenic acid 11-beta hydroxylase
MTNVTGDYTDCTPLLGDRAALDSFYEEHGYLFLRNVLDRDLVKTVAEQMREGLVALGAAD
PHATLEELTIDSFESVDEVAMHDYVKYDAFWNNPSTIKVFEQVFGEPVFVFLSTTIRYYP
SQAGSEEPSFHYLTPFHQDGFYIGPNQDFRTFWIPLIRTTRESGGVALADGSHRRGKRDH
VLNESFRRFGHPVRGIPPTEVSEDEHLLHSPMEPGDILLFHAHMCHKSIPNLSKDPRLMR
MSMDTRVQPAKSHRGFNAMTPWTESAKDASKGIMAKITGTPTDVE
>234 bp
GTGCCCCCTCAGGGAGCCCGTGGCACGATCGTGTCAGCTACCGGGTCCGGCAAAACGAGC
ATGGCCGCCGCGAGCACGCTGAACTGCTTCCCCGAAGGCCGGATCCTCGTGACCGTGCCG
ACCCTGGACCTGCTCGCACAGACCGCCCAGGCGTGGCGGGCAGTCGGCCACCACTCCCCC
ATGATCGCGGTGTGCTCGCTGGAGAACGACCCAGTGCTGAACGAGCGGACCTGA
PF05721
PhyH
"
|
| rdf:type | |
| rdfs:label |
"(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object