PlantaeDB Logo
Login Sign-up

magnesium methyl (3R,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-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 13560d7c-d179-43cb-9b6b-3601b93c5d74
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
IUPAC Name magnesium methyl (3R,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-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)
SMILES (Isomeric)
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-AENOIHSZSA-M
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C55H72MgN4O5
Molecular Weight 893.50 g/mol
Exact Mass 892.5353131 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 0.00
Atomic LogP (AlogP) 12.65
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of magnesium methyl (3R,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-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9643 96.43%
Caco-2 - 0.8453 84.53%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8392 83.92%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.8142 81.42%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.7717 77.17%
P-glycoprotein substrate + 0.8096 80.96%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate + 0.6055 60.55%
CYP2D6 substrate - 0.8866 88.66%
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 + 0.7763 77.63%
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 - 0.9029 90.29%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8264 82.64%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9049 90.49%
Acute Oral Toxicity (c) III 0.5972 59.72%
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 - 0.7022 70.22%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9953 99.53%

Targets

Top

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 97.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.31% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.18% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.17% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.85% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.80% 96.38%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.10% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.41% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.61% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.60% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.11% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.80% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.41% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.09% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.94% 91.11%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.64% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.35% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.04% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.20% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.19% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%

Plants that contains it

Top
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

Top
PubChem 44602414
NPASS NPC246026