magnesium;16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate

Details

• Internal ID: 73241cb7-4761-4763-9bee-e5d884299f95
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Metallotetrapyrroles
• IUPAC Name: magnesium;16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
• SMILES (Canonical): CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C=O.[Mg+2]
• SMILES (Isomeric): CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OC/C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C=O.[Mg+2]
• InChI: InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-2/b34-25-
• InChI Key: MSLKMRUEVOYOOZ-NHWRSDPDSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₀MgN₄O₆
• Molecular Weight: 907.50 g/mol
• Exact Mass: 906.5145777 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 8.85
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9466	94.66%
Caco-2	-	0.8498	84.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8003	80.03%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9923	99.23%
P-glycoprotein inhibitior	+	0.7598	75.98%
P-glycoprotein substrate	+	0.8250	82.50%
CYP3A4 substrate	+	0.7387	73.87%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.6069	60.69%
CYP2C9 inhibition	-	0.6384	63.84%
CYP2C19 inhibition	-	0.6078	60.78%
CYP2D6 inhibition	-	0.8498	84.98%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.8190	81.90%
CYP inhibitory promiscuity	-	0.6174	61.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5543	55.43%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6434	64.34%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5523	55.23%
skin sensitisation	-	0.8104	81.04%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8903	89.03%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	+	0.7939	79.39%
Androgen receptor binding	+	0.7672	76.72%
Thyroid receptor binding	+	0.6243	62.43%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.6282	62.82%
PPAR gamma	+	0.7589	75.89%
Honey bee toxicity	-	0.6679	66.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.30%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.84%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.04%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.62%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.77%	90.71%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	91.92%	81.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.20%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.09%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.02%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.98%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	90.57%	89.92%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.52%	95.71%
CHEMBL255	P29275	Adenosine A2b receptor	88.03%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.31%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.83%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.00%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.73%	98.05%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	80.02%	85.40%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.00%	92.12%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 45109779
• NPASS: NPC133760