magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Details

• Internal ID: 995de548-9f9e-4bd9-b171-6503284a370d
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]
• SMILES (Isomeric): CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C=O.[Mg+2]
• InChI: InChI=1S/C55H71N4O6.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,(H-,56,57,58,59,60,62);/q-1;+2/p+1/b34-25+;/t32-,33+,36+,40+,51-;/m1./s1
• InChI Key: NSMUHPMZFPKNMZ-RRRHHNKUSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₂MgN₄O₆+₂
• Molecular Weight: 909.50 g/mol
• Exact Mass: 908.5302277 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 10.99
• H-Bond Acceptor: 6
• 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	+	0.9547	95.47%
Caco-2	-	0.8461	84.61%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7907	79.07%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	+	0.9198	91.98%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.7709	77.09%
P-glycoprotein substrate	+	0.8014	80.14%
CYP3A4 substrate	+	0.7306	73.06%
CYP2C9 substrate	+	0.6051	60.51%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.6058	60.58%
CYP2C9 inhibition	-	0.6137	61.37%
CYP2C19 inhibition	-	0.6433	64.33%
CYP2D6 inhibition	-	0.8438	84.38%
CYP1A2 inhibition	+	0.5358	53.58%
CYP2C8 inhibition	+	0.7555	75.55%
CYP inhibitory promiscuity	-	0.5491	54.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5525	55.25%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6783	67.83%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8387	83.87%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8036	80.36%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	+	0.7985	79.85%
Androgen receptor binding	+	0.7696	76.96%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.7769	77.69%
Aromatase binding	+	0.6416	64.16%
PPAR gamma	+	0.7525	75.25%
Honey bee toxicity	-	0.6688	66.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.70%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.29%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.14%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.11%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.82%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.29%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	88.12%	95.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.91%	93.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.60%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.72%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.03%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.31%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.74%	94.33%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.31%	95.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.11%	97.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.03%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.34%	96.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.32%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.09%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.34%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.01%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	80.44%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.02%	95.89%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 42622157
• NPASS: NPC239460