Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03179"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Sinapoyl Coenzyme A"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Coenzyme A and Derivatives
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Ribonucleoside Diphosphates
Pentose Phosphates
Glycoamino Acids and Derivatives
Hydroxycinnamic Acids and Derivatives
Beta Amino Acids and Derivatives
Organic Pyrophosphates
Methoxyphenols and Derivatives
Monosaccharide Phosphates
Purines and Purine Derivatives
Phenylpropenes
Anisoles
Styrenes
Alkyl Aryl Ethers
Aminopyrimidines and Derivatives
Cyclopropanecarboxylic Acids and Derivatives
Organophosphate Esters
Organic Phosphoric Acids
N-substituted Imidazoles
Primary Aromatic Amines
Enones
Thioesters
Tertiary Alcohols
Oxolanes
Tetrahydrofurans
Secondary Carboxylic Acid Amides
Secondary Alcohols
Cyclic Alcohols and Derivatives
Thiocarboxylic Acid Esters
Enols
Carboxylic Acids
Enolates
Polyamines
purine ribonucleoside diphosphate
pentose-5-phosphate
pentose phosphate
glyco amino acid
hydroxycinnamic acid or derivative
cinnamic acid or derivative
beta amino acid or derivative
pentose monosaccharide
methoxyphenol
organic pyrophosphate
monosaccharide phosphate
purine
imidazopyrimidine
phenylpropene
styrene
anisole
phenol ether
phenol derivative
aminopyrimidine
alkyl aryl ether
pyrimidine
cyclopropanecarboxylic acid or derivative
primary aromatic amine
organic phosphate
n-substituted imidazole
phosphoric acid ester
benzene
monosaccharide
azole
tetrahydrofuran
carboxylic-thioester
oxolane
tertiary alcohol
enone
imidazole
thiocarboxylic acid ester
carboxamide group
cyclopropanol
secondary carboxylic acid amide
secondary alcohol
enol
ether
polyamine
enolate
thiocarboxylic acid derivative
carboxylic acid derivative
carboxylic acid
alcohol
organonitrogen compound
primary amine
amine
logP
0.43
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
3.03e+00 g/l
ALOGPS
logP
-5.1
ChemAxon
IUPAC Name
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
ChemAxon
Molecular Weight
971.713
ChemAxon
Monoisotopic Weight
971.157467109
ChemAxon
SMILES
COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@]2(O)C(C)(C)[C@H]2O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(OC)=C1O
ChemAxon
Molecular Formula
C32H44N7O20P3S
ChemAxon
InChI
InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1
ChemAxon
InChIKey
InChIKey=HJGDVDUGXUSOGA-YMVOPXNESA-N
ChemAxon
Polar Surface Area (PSA)
402.32
ChemAxon
Refractivity
215.2
ChemAxon
Polarizability
89.37
ChemAxon
Rotatable Bond Count
22
ChemAxon
H Bond Acceptor Count
20
ChemAxon
H Bond Donor Count
10
ChemAxon
pKa (strongest acidic)
0.82
ChemAxon
pKa (strongest basic)
4.95
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5289388
PubChem Substance
46505189
PDB
SPF
BE0004586
Catechol O-methyltransferase domain-containing protein 1
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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
Catechol O-methyltransferase domain-containing protein 1
COMTD1
Human
UniProtKB
Q86VU5
UniProt Accession
CMTD1_HUMAN
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object