Magnesium;[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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),5(26),8,10,13(25),14,16,18(24),19-decaen-12-ylidene]methanolate

Details

• Internal ID: 22162f59-dd63-42ce-9084-b9cbed766310
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Metallotetrapyrroles
• IUPAC Name: magnesium;[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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),5(26),8,10,13(25),14,16,18(24),19-decaen-12-ylidene]methanolate
• SMILES (Canonical): CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]
• SMILES (Isomeric): CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)[C@H]([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=O)OC)C.[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+;/t32-,33-,36+,40+,51-;/m1./s1
• InChI Key: MSLKMRUEVOYOOZ-VBYMZDBQSA-L
• Popularity: 727 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): 9.01
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

• NSMUHPMZFPKNMZ-VBYMZDBQSA-M
• Magnesium;[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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),5(26),8,10,13(25),14,16,18(24),19-decaen-12-ylidene]methanolate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9466	94.66%
Caco-2	-	0.8477	84.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.8063	80.63%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9939	99.39%
P-glycoprotein inhibitior	+	0.7636	76.36%
P-glycoprotein substrate	+	0.8118	81.18%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	+	0.6055	60.55%
CYP2D6 substrate	-	0.8866	88.66%
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	+	0.8022	80.22%
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	-	0.9027	90.27%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6948	69.48%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5023	50.23%
skin sensitisation	-	0.8104	81.04%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8240	82.40%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	+	0.8045	80.45%
Androgen receptor binding	+	0.7686	76.86%
Thyroid receptor binding	+	0.6403	64.03%
Glucocorticoid receptor binding	+	0.7757	77.57%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	+	0.7574	75.74%
Honey bee toxicity	-	0.6764	67.64%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	96.11%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL202	P00374	Dihydrofolate reductase	93.26%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.60%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.74%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.70%	96.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.91%	92.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.32%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.35%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.28%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.25%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.81%	81.88%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	85.65%	90.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.44%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.95%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.16%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	80.94%	98.59%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.62%	96.47%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.16%	93.65%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 6450186
• NPASS: NPC10045