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CID 24201364

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

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Internal ID 4bce8597-32c2-4806-86fa-3af3b6c73466
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
IUPAC Name magnesium;methyl 16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,24-diazonia-23,25-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),19-decaene-3-carboxylate
SMILES (Canonical) CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=[NH+]C(=CC(=C1C=O)[N-]2)C(=C6C)C=C)[N-]5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=[NH+]3)C(=O)OC)C.[Mg+2]
SMILES (Isomeric) CCC1=C2/C=C\3/C(=C4C(=O)C(/C(=C/5\C(C(/C(=C/C6=[NH+]/C(=C\C(=C1C=O)[N-]2)/C(=C6C)C=C)/[N-]5)C)CCC(=O)OC/C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)/C4=[NH+]3)C(=O)OC)C.[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-;
InChI Key NSMUHPMZFPKNMZ-NHWRSDPDSA-O
Popularity 727 references in papers

Physical and Chemical Properties

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Molecular Formula C55H72MgN4O6+2
Molecular Weight 909.50 g/mol
Exact Mass 908.5302277 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 10.99
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 21

Synonyms

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NSC409905
NSC-409905

2D Structure

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2D Structure of CID 24201364

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9599 95.99%
Caco-2 - 0.8461 84.61%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8115 81.15%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate + 0.7961 79.61%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate + 0.6048 60.48%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.5543 55.43%
CYP2C9 inhibition - 0.6463 64.63%
CYP2C19 inhibition - 0.6334 63.34%
CYP2D6 inhibition - 0.8433 84.33%
CYP1A2 inhibition + 0.5113 51.13%
CYP2C8 inhibition + 0.7911 79.11%
CYP inhibitory promiscuity - 0.6424 64.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5469 54.69%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7770 77.70%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7617 76.17%
Acute Oral Toxicity (c) III 0.5861 58.61%
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 - 0.6658 66.58%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9956 99.56%

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 97.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.60% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.05% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.27% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.91% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.09% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.73% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.18% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.63% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.99% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 86.79% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.31% 96.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.19% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.47% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.23% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.66% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.35% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.24% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.72% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.62% 89.50%

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 24201364
NPASS NPC283351