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Microginin 91-A

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 4a6ccee0-2987-4b00-8d13-382a6832eb36
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H51ClN4O6/c1-6-19(4)23(31-25(35)24(34)20(30)13-10-8-7-9-11-15-29)27(37)32(5)22(17-18(2)3)26(36)33-16-12-14-21(33)28(38)39/h18-24,34H,6-17,30H2,1-5H3,(H,31,35)(H,38,39)/t19-,20+,21-,22-,23-,24+/m0/s1
InChI Key MECPYWUIDGLDCB-DVZKKUMJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H51ClN4O6
Molecular Weight 575.20 g/mol
Exact Mass 574.3497131 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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Microginin 91-A
320725-40-4
DTXSID301015483

2D Structure

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2D Structure of Microginin 91-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6197 61.97%
Caco-2 - 0.7982 79.82%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4457 44.57%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6657 66.57%
P-glycoprotein inhibitior + 0.5937 59.37%
P-glycoprotein substrate + 0.7963 79.63%
CYP3A4 substrate + 0.6926 69.26%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8016 80.16%
CYP3A4 inhibition - 0.7424 74.24%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.7875 78.75%
CYP2D6 inhibition - 0.9000 90.00%
CYP1A2 inhibition - 0.8409 84.09%
CYP2C8 inhibition - 0.6664 66.64%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6074 60.74%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9313 93.13%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4731 47.31%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7929 79.29%
Acute Oral Toxicity (c) III 0.6304 63.04%
Estrogen receptor binding + 0.6376 63.76%
Androgen receptor binding + 0.5907 59.07%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6034 60.34%
Aromatase binding + 0.5541 55.41%
PPAR gamma + 0.5646 56.46%
Honey bee toxicity - 0.8763 87.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6128 61.28%
Fish aquatic toxicity + 0.7718 77.18%

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 99.21% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.94% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.47% 89.63%
CHEMBL204 P00734 Thrombin 98.12% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 97.23% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 97.21% 100.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 96.73% 91.76%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.39% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.15% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.03% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.01% 94.66%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.86% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 94.50% 97.86%
CHEMBL4040 P28482 MAP kinase ERK2 94.14% 83.82%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.87% 98.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.71% 96.38%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 93.61% 95.52%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 93.44% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.23% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.47% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.23% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 90.64% 90.17%
CHEMBL283 P08254 Matrix metalloproteinase 3 90.63% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.59% 99.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.15% 94.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.72% 97.29%
CHEMBL274 P51681 C-C chemokine receptor type 5 89.37% 98.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.08% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.81% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.20% 90.24%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.10% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.04% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.76% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.57% 99.18%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.56% 97.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.51% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.50% 97.25%
CHEMBL268 P43235 Cathepsin K 87.36% 96.85%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.24% 95.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.12% 96.03%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 86.70% 97.43%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.50% 95.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.08% 91.03%
CHEMBL3691 Q13822 Autotaxin 85.88% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.27% 95.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.89% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.74% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.48% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.20% 95.36%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.14% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.95% 97.56%
CHEMBL261 P00915 Carbonic anhydrase I 83.28% 96.76%
CHEMBL4072 P07858 Cathepsin B 83.23% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.07% 90.08%
CHEMBL4581 P52732 Kinesin-like protein 1 82.68% 93.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.72% 96.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.28% 95.69%
CHEMBL238 Q01959 Dopamine transporter 81.11% 95.88%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.03% 96.37%
CHEMBL4123 P30989 Neurotensin receptor 1 80.53% 96.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.03% 98.75%

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 10816967
LOTUS LTS0009706
wikiData Q75059104