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

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of 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

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Perilla frutescens

Cross-Links

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PubChem 45109779
NPASS NPC133760