Magnesio, [(2E, 7R, 11R)-3,7,11,15-tetrametil-2-hexadecenil (3S, 4S, 21R)-9-etinil-14-etil-21-(metoxicarbonil)-4,8, 13,18-tetrametil-20-oxo-3-forbinopropanoato (2-)-kN23, kN24, kN25, kN26]-, (SP-4-2)-

Details

• Internal ID: 144917b4-5535-45dc-b09a-e5f8bc28094f
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: magnesium;methyl (3S,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,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.[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.[Mg+2]
• InChI: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p+1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
• InChI Key: ATNHDLDRLWWWCB-DVXFRRMCSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄MgN₄O₅+₂
• Molecular Weight: 895.50 g/mol
• Exact Mass: 894.5509632 g/mol
• Topological Polar Surface Area (TPSA): 99.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 11.49
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

• C55-H72-Mg-N4-O5
• Magnesio, [(2E, 7R, 11R)-3,7,11,15-tetrametil-2-hexadecenil (3S, 4S, 21R)-9-etinil-14-etil-21-(metoxicarbonil)-4,8, 13,18-tetrametil-20-oxo-3-forbinopropanoato (2-)-kN23, kN24, kN25, kN26]-, (SP-4-2)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9547	95.47%
Caco-2	-	0.8453	84.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7907	79.07%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.8213	82.13%
OATP1B3 inhibitior	+	0.9198	91.98%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.7717	77.17%
P-glycoprotein substrate	+	0.7816	78.16%
CYP3A4 substrate	+	0.7276	72.76%
CYP2C9 substrate	+	0.6055	60.55%
CYP2D6 substrate	-	0.8844	88.44%
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	+	0.7315	73.15%
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	-	0.9029	90.29%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7246	72.46%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
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	-	0.8612	86.12%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	+	0.8015	80.15%
Androgen receptor binding	+	0.7789	77.89%
Thyroid receptor binding	+	0.6319	63.19%
Glucocorticoid receptor binding	+	0.7726	77.26%
Aromatase binding	+	0.6477	64.77%
PPAR gamma	+	0.7469	74.69%
Honey bee toxicity	-	0.6766	67.66%
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	97.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.29%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.49%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.42%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.22%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.02%	96.90%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.75%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.37%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.31%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	87.99%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.59%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.23%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.36%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.91%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.74%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.71%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.33%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	83.53%	95.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.43%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.61%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.37%	96.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.18%	89.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.56%	91.07%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 122361620
• NPASS: NPC83619