4E,15Z-Bilirubin IXa

Details

• Internal ID: b36db8b1-6cb1-41e7-81ff-6f1b5ada98f3
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Bilirubins
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES (Canonical): CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
• SMILES (Isomeric): CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\C(=C(C(=O)N4)C=C)C
• InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-
• InChI Key: BPYKTIZUTYGOLE-KDUUSRDASA-N
• Popularity: 424 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₆N₄O₆
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.26348488 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 2.90

Synonyms

• 69853-43-6
• (4E,15Z)-Bilirubin
• 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PHEOPHYTIN
• (4E)2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-Biline-8,12-dipropanoic acid
• NSC26685
• (4E,15Z)-Bilirubin Ixa
• (4E,15Z)-Bilirubin IXalpha
• CHEBI:72719
• DTXSID201314258
• NCGC00095645-02
• Q27140100
• (4E)2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-Biline-8,12-dipropanoate
• 3-(2-((3-(2-Carboxyethyl)-4-methyl-5-((E)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid
• 3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.96%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.65%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.74%	99.23%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	84.95%	85.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.80%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	83.94%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	83.90%	90.20%
CHEMBL255	P29275	Adenosine A2b receptor	83.12%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL222	P23975	Norepinephrine transporter	82.58%	96.06%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.45%	98.75%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	82.25%	96.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%

Plants that contains it

• Glycine max
• Solanum melongena

Cross-Links

• PubChem: 21252250
• LOTUS: LTS0070819
• wikiData: Q27140100