Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02199"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"1,3-Dedimethyl-1,3-Divinyl Heme"
|
| 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
Polyols
Metalloheterocyclic Compounds
Enolates
Polyamines
Carboxylic Acids
substituted pyrrole
dicarboxylic acid derivative
pyrrole
polyol
carboxylic acid derivative
polyamine
enolate
carboxylic acid
organonitrogen compound
logP
0.34
ALOGPS
logS
-5.8
ALOGPS
Water Solubility
1.09e-03 g/l
ALOGPS
logP
3.05
ChemAxon
IUPAC Name
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
ChemAxon
Traditional IUPAC Name
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
ChemAxon
Molecular Weight
640.509
ChemAxon
Monoisotopic Weight
640.177297665
ChemAxon
SMILES
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C=C)C(C=C)=C6C=C7C(C=C)=C(C=C)C8=[N+]7[Fe@]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
ChemAxon
Molecular Formula
C36H32FeN4O4
ChemAxon
InChI
InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;
ChemAxon
InChIKey
InChIKey=NIZBIZUKCKYQSQ-ZSQORRHCSA-L
ChemAxon
Polar Surface Area (PSA)
92.22
ChemAxon
Refractivity
179.06
ChemAxon
Polarizability
72.31
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.26
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
8
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
4633685
PubChem Substance
46505027
PDB
HEV
"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object