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Microginin 568

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 4cce1e15-79f8-43a7-a318-b37ef677a55d
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41ClN4O7/c1-17(30-25(36)23(34)20(29)8-5-3-2-4-6-14-28)26(37)32-15-7-9-22(32)24(35)31-21(27(38)39)16-18-10-12-19(33)13-11-18/h10-13,17,20-23,33-34H,2-9,14-16,29H2,1H3,(H,30,36)(H,31,35)(H,38,39)
InChI Key NJDILFPPWHNJRA-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41ClN4O7
Molecular Weight 569.10 g/mol
Exact Mass 568.2663774 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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DTXSID101046888

2D Structure

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2D Structure of Microginin 568

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5090 50.90%
Caco-2 - 0.8966 89.66%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5853 58.53%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.9105 91.05%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6103 61.03%
P-glycoprotein inhibitior - 0.4408 44.08%
P-glycoprotein substrate + 0.7687 76.87%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7774 77.74%
CYP3A4 inhibition - 0.8450 84.50%
CYP2C9 inhibition - 0.8628 86.28%
CYP2C19 inhibition - 0.8098 80.98%
CYP2D6 inhibition - 0.8916 89.16%
CYP1A2 inhibition - 0.8476 84.76%
CYP2C8 inhibition - 0.6180 61.80%
CYP inhibitory promiscuity - 0.8468 84.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5654 56.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9487 94.87%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6500 65.00%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5515 55.15%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8880 88.80%
Acute Oral Toxicity (c) III 0.6364 63.64%
Estrogen receptor binding + 0.6713 67.13%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding - 0.5361 53.61%
Glucocorticoid receptor binding + 0.5786 57.86%
Aromatase binding - 0.5311 53.11%
PPAR gamma + 0.5598 55.98%
Honey bee toxicity - 0.8708 87.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5781 57.81%
Fish aquatic toxicity + 0.7617 76.17%

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 99.63% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.10% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.45% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 96.76% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 96.20% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.48% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.05% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.92% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.92% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.60% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.27% 98.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.00% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.10% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.11% 100.00%
CHEMBL3837 P07711 Cathepsin L 90.77% 96.61%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.75% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 90.57% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.98% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.97% 96.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.85% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.64% 95.89%
CHEMBL4123 P30989 Neurotensin receptor 1 87.50% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL249 P25103 Neurokinin 1 receptor 87.44% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 87.34% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.23% 97.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.65% 95.17%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 86.08% 97.79%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.33% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.29% 90.08%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.60% 85.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.76% 91.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.28% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.19% 92.29%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.13% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.29% 97.14%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 80.44% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.04% 94.33%

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 146684954
LOTUS LTS0143127
wikiData Q104246372