Verdoheme

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

Substituted pyrroles

Organic compounds

Organoheterocyclic compounds

Pyrroles

Substituted pyrroles

Calculated Property

kind Value Source
logP 6.06 ALOGPS
logS -5.8 ALOGPS
Water Solubility 1.22e-03 g/l ALOGPS
logP 7.26 ChemAxon
IUPAC Name λ⁴-iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2λ⁴-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1³,⁶.1⁸,¹¹]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide ChemAxon
Traditional IUPAC Name λ⁴-iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2λ⁴-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1³,⁶.1⁸,¹¹]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide ChemAxon
Molecular Weight 549.421 ChemAxon
Monoisotopic Weight 549.158907947 ChemAxon
SMILES [Fe+4].CC(=C)C1=NC=C/C2=C(CCC(O)=O)C(C)=C([N-]2)C=C2/N=C(/[O+]=C3[N-]C(=C/1)C(C)=C3C=C)C(C)=C2C=C ChemAxon
Molecular Formula C30H29FeN4O3 ChemAxon
InChI InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1 ChemAxon
InChIKey InChIKey=QNHRNHLUNLNYAK-UHFFFAOYSA-M ChemAxon
Polar Surface Area (PSA) 102 ChemAxon
Refractivity 149.89 ChemAxon
Polarizability 57.22 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.76 ChemAxon
pKa (strongest basic) 4.58 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Heme oxygenase 1 : in Human