magnesium;methyl (21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-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: 8768de59-904c-4066-975f-82c9bd78abf5
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: magnesium;methyl (21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-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=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)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=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)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(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-IOBBVUIDSA-M
• 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): 114.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 12.15
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 21

Synonyms

• C05307
• 519-62-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	-	0.8461	84.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.7992	79.92%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.7709	77.09%
P-glycoprotein substrate	+	0.8181	81.81%
CYP3A4 substrate	+	0.7290	72.90%
CYP2C9 substrate	+	0.6051	60.51%
CYP2D6 substrate	-	0.8827	88.27%
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	+	0.7881	78.81%
CYP inhibitory promiscuity	-	0.6174	61.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5543	55.43%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6783	67.83%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8264	82.64%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8722	87.22%
Acute Oral Toxicity (c)	III	0.5972	59.72%
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	-	0.7072	70.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.27%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.98%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.89%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.50%	90.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.55%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	91.62%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.94%	96.90%
CHEMBL4302	P08183	P-glycoprotein 1	88.79%	92.98%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.51%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.89%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.33%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.02%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.98%	96.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.91%	91.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.98%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.66%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.53%	93.56%
CHEMBL202	P00374	Dihydrofolate reductase	81.88%	89.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.83%	89.00%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 46173742
• NPASS: NPC299201