Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02468"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"12-Phenylheme"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Metallotetrapyrroles
Organic Compounds
Heterocyclic Compounds
Tetrapyrroles and Derivatives
Metallotetrapyrroles
Substituted Pyrroles
Dicarboxylic Acids and Derivatives
Benzene and Substituted Derivatives
Pyrrolines
Polyols
Enolates
Polyamines
Carboxylic Acids
Metalloheterocyclic Compounds
benzene
substituted pyrrole
dicarboxylic acid derivative
pyrroline
pyrrole
polyol
carboxylic acid derivative
polyamine
enolate
carboxylic acid
organonitrogen compound
logP
0.65
ALOGPS
logS
-6.1
ALOGPS
Water Solubility
5.68e-04 g/l
ALOGPS
logP
2.34
ChemAxon
IUPAC Name
(14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)
ChemAxon
Traditional IUPAC Name
12-phenylheme
ChemAxon
Molecular Weight
694.599
ChemAxon
Monoisotopic Weight
694.224247857
ChemAxon
SMILES
C[C@H]1[C@H](C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5C(CCC(O)=O)=C(C)C6=[N+]5[Fe]5(N34)N3C(=C6)C(C)=C(C=C)C3=C(C1=[N+]25)C1=CC=CC=C1
ChemAxon
Molecular Formula
C40H38FeN4O4
ChemAxon
InChI
InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/t24-,26-;/m0./s1
ChemAxon
InChIKey
InChIKey=QYZKGXFDXHPSJI-YLQNXEDKSA-L
ChemAxon
Polar Surface Area (PSA)
92.22
ChemAxon
Refractivity
194.38
ChemAxon
Polarizability
77.28
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.19
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
9
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936394
PubChem Substance
46505538
ChemSpider
22376147
PDB
1FH
BE0000735
Heme oxygenase 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
unknown
Heme oxygenase 1
Involved in heme oxygenase (decyclizing) activity
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed
HMOX1
22q12|22q13.1
Microsome
265-287
8.68
32819.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:5013
GenAtlas
HMOX1
GeneCards
HMOX1
GenBank Gene Database
X06985
GenBank Protein Database
35173
UniProtKB
P09601
UniProt Accession
HMOX1_HUMAN
EC 1.14.99.3
HO-1
>Heme oxygenase 1
MERPQPDSMPQDLSEALKEATKEVHTQAENAEFMRNFQKGQVTRDGFKLVMASLYHIYVA
LEEEIERNKESPVFAPVYFPEELHRKAALEQDLAFWYGPRWQEVIPYTPAMQRYVKRLHE
VGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALDLPSSGEGLAFFTFPNIASATKFKQ
LYRSRMNSLEMTPAVRQRVIEEAKTAFLLNIQLFEELQELLTHDTKDQSPSRAPGLRQRA
SNKVQDSAPVETPRGKPPLNTRSQAPLLRWVLTLSFLVATVAVGLYAM
>867 bp
ATGGAGCGTCCGCAACCCGACAGCATGCCCCAGGATTTGTCAGAGGCCCTGAAGGAGGCC
ACCAAGGAGGTGCACACCCAGGCAGAGAATGCTGAGTTCATGAGGAACTTTCAGAAGGGC
CAGGTGACCCGAGACGGCTTCAAGCTGGTGATGGCCTCCCTGTACCACATCTATGTGGCC
CTGGAGGAGGAGATTGAGCGCAACAAGGAGAGCCCAGTCTTCGCCCCTGTCTACTTCCCA
GAAGAGCTGCACCGCAAGGCTGCCCTGGAGCAGGACCTGGCCTTCTGGTACGGGCCCCGC
TGGCAGGAGGTCATCCCCTACACACCAGCCATGCAGCGCTATGTGAAGCGGCTCCACGAG
GTGGGGCGCACAGAGCCCGAGCTGCTGGTGGCCCACGCCTACACCCGCTACCTGGGTGAC
CTGTCTGGGGGCCAGGTGCTCAAAAAGATTGCCCAGAAAGCCCTGGACCTGCCCAGCTCT
GGCGAGGGCCTGGCCTTCTTCACCTTCCCCAACATTGCCAGTGCCACCAAGTTCAAGCAG
CTCTACCGCTCCCGCATGAACTCCCTGGAGATGACTCCCGCAGTCAGGCAGAGGGTGATA
GAAGAGGCCAAGACTGCGTTCCTGCTCAACATCCAGCTCTTTGAGGAGTTGCAGGAGCTG
CTGACCCATGACACCAAGGACCAGAGCCCCTCACGGGCACCAGGGCTTCGCCAGCGGGCC
AGCAACAAAGTGCAAGATTCTGCCCCCGTGGAGACTCCCAGAGGGAAGCCCCCACTCAAC
ACCCGCTCCCAGGCTCCGCTTCTCCGATGGGTCCTTACACTCAGCTTTCTGGTGGCGACA
GTTGCTGTAGGGCTTTATGCCATGTGA
PF01126
Heme_oxygenase
function
oxidoreductase activity
function
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
function
heme oxygenase (decyclizing) activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
heterocycle metabolism
process
porphyrin metabolism
process
heme metabolism
process
heme oxidation
process
physiological process
"
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| 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