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Microginin 534

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 74d407dd-43da-40b9-8d1c-e379941a856c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCCCCCCC(C(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
SMILES (Isomeric) CCCCCCCC(C(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI InChI=1S/C27H42N4O7/c1-3-4-5-6-7-9-20(28)23(33)25(35)29-17(2)26(36)31-15-8-10-22(31)24(34)30-21(27(37)38)16-18-11-13-19(32)14-12-18/h11-14,17,20-23,32-33H,3-10,15-16,28H2,1-2H3,(H,29,35)(H,30,34)(H,37,38)
InChI Key VNBMYUGDBFAYON-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42N4O7
Molecular Weight 534.60 g/mol
Exact Mass 534.30534969 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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DTXSID301047749

2D Structure

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2D Structure of Microginin 534

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5689 56.89%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5281 52.81%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8995 89.95%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6239 62.39%
P-glycoprotein inhibitior - 0.4521 45.21%
P-glycoprotein substrate + 0.7919 79.19%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7633 76.33%
CYP3A4 inhibition - 0.9119 91.19%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8496 84.96%
CYP2D6 inhibition - 0.8947 89.47%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition - 0.6391 63.91%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6840 68.40%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9565 95.65%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4204 42.04%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5497 54.97%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9155 91.55%
Acute Oral Toxicity (c) III 0.6587 65.87%
Estrogen receptor binding + 0.6725 67.25%
Androgen receptor binding + 0.6920 69.20%
Thyroid receptor binding - 0.5763 57.63%
Glucocorticoid receptor binding + 0.5543 55.43%
Aromatase binding - 0.5064 50.64%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9180 91.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5189 51.89%
Fish aquatic toxicity + 0.9545 95.45%

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 99.87% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.79% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.90% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.66% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.73% 93.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.65% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.28% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.09% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.55% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 94.45% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 94.36% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.33% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.61% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.60% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.59% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.34% 90.20%
CHEMBL3837 P07711 Cathepsin L 92.20% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.79% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.43% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.78% 98.24%
CHEMBL4123 P30989 Neurotensin receptor 1 90.64% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL249 P25103 Neurokinin 1 receptor 88.33% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.25% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.41% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.00% 91.76%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.77% 95.17%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 85.23% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.39% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL233 P35372 Mu opioid receptor 82.97% 97.93%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.75% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.65% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.41% 97.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.01% 92.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.29% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.88% 82.38%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.82% 96.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.73% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.71% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.51% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.50% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.12% 92.29%

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 146684953
LOTUS LTS0182642
wikiData Q104246371