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

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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

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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

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C05307
519-62-0

2D Structure

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2D Structure of 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

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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

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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 46173742
NPASS NPC299201