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Microginin 715

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 b4e75f03-56a1-4e43-a226-ef62db84699d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[1-[2-[(2-amino-9-chlorononyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NCC(CCCCCCCCl)N
SMILES (Isomeric) CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NCC(CCCCCCCCl)N
InChI InChI=1S/C37H54ClN5O7/c1-24(2)33(40-23-27(39)9-6-4-3-5-7-19-38)36(48)43-20-8-10-32(43)35(47)41-30(21-25-11-15-28(44)16-12-25)34(46)42-31(37(49)50)22-26-13-17-29(45)18-14-26/h11-18,24,27,30-33,40,44-45H,3-10,19-23,39H2,1-2H3,(H,41,47)(H,42,46)(H,49,50)
InChI Key DQFXPMMPHQQNFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54ClN5O7
Molecular Weight 716.30 g/mol
Exact Mass 715.3711768 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 21

Synonyms

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DTXSID001047219

2D Structure

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2D Structure of Microginin 715

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8128 81.28%
Caco-2 - 0.8853 88.53%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5687 56.87%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8937 89.37%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9547 95.47%
P-glycoprotein inhibitior + 0.7323 73.23%
P-glycoprotein substrate + 0.7673 76.73%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition + 0.5796 57.96%
CYP2C9 inhibition - 0.7676 76.76%
CYP2C19 inhibition - 0.6675 66.75%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition - 0.9186 91.86%
CYP2C8 inhibition + 0.4912 49.12%
CYP inhibitory promiscuity - 0.7961 79.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5820 58.20%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3938 39.38%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5157 51.57%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) III 0.6824 68.24%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.6709 67.09%
Thyroid receptor binding + 0.5484 54.84%
Glucocorticoid receptor binding + 0.6834 68.34%
Aromatase binding + 0.5571 55.71%
PPAR gamma + 0.7297 72.97%
Honey bee toxicity - 0.8703 87.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5572 55.72%
Fish aquatic toxicity + 0.9469 94.69%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.74% 93.10%
CHEMBL2514 O95665 Neurotensin receptor 2 98.26% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.83% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.55% 94.45%
CHEMBL3837 P07711 Cathepsin L 96.90% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.49% 95.17%
CHEMBL4123 P30989 Neurotensin receptor 1 96.08% 96.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.59% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.67% 98.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.13% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.93% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.39% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.89% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.52% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.24% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.81% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.18% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.47% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.39% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.27% 91.19%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 87.12% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.78% 96.47%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 86.66% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.38% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.46% 93.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.42% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.41% 96.67%
CHEMBL249 P25103 Neurokinin 1 receptor 83.11% 99.17%
CHEMBL4393 P39900 Matrix metalloproteinase 12 83.10% 92.22%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.00% 96.03%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.15% 82.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.57% 97.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.51% 95.52%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.46% 92.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.35% 97.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.31% 85.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.28% 95.00%
CHEMBL4072 P07858 Cathepsin B 81.23% 93.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.17% 94.00%
CHEMBL1808 P12821 Angiotensin-converting enzyme 80.85% 93.39%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.40% 90.24%
CHEMBL259 P32245 Melanocortin receptor 4 80.12% 95.38%

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.
There are no matching plants.

Cross-Links

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PubChem 146684932
LOTUS LTS0222580
wikiData Q104246234