Microginin 51-B
| Internal ID | a80312e7-9142-4821-b801-e5be80aa9b95 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H70N6O11/c1-7-8-9-10-11-13-38(51-4)44(60)46(62)52-39(28-32-15-21-35(57)22-16-32)47(63)55(6)43(31(2)3)49(65)54(5)42(30-34-19-25-37(59)26-20-34)48(64)56-27-12-14-41(56)45(61)53-40(50(66)67)29-33-17-23-36(58)24-18-33/h15-26,31,38-44,51,57-60H,7-14,27-30H2,1-6H3,(H,52,62)(H,53,61)(H,66,67)/t38-,39-,40-,41+,42-,43-,44-/m0/s1 |
| InChI Key | DHZQUBRGHKSKJI-GLEMDPEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H70N6O11 |
| Molecular Weight | 931.10 g/mol |
| Exact Mass | 930.51025707 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5101 | 51.01% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9703 | 97.03% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.8350 | 83.50% |
| CYP3A4 substrate | + | 0.7234 | 72.34% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.7435 | 74.35% |
| CYP3A4 inhibition | + | 0.5769 | 57.69% |
| CYP2C9 inhibition | - | 0.7652 | 76.52% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.8562 | 85.62% |
| CYP1A2 inhibition | - | 0.9316 | 93.16% |
| CYP2C8 inhibition | + | 0.5676 | 56.76% |
| CYP inhibitory promiscuity | - | 0.8237 | 82.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | + | 0.8494 | 84.94% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.5557 | 55.57% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.8112 | 81.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5475 | 54.75% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.44% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.22% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.00% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.60% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.54% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.01% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.40% | 99.17% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.11% | 96.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.56% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.82% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.04% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.86% | 98.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.83% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.71% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.24% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.26% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.07% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.53% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 91.29% | 97.79% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.68% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.49% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.83% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.73% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.56% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.56% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.55% | 97.93% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.49% | 90.20% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 88.46% | 92.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.81% | 94.66% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.14% | 95.52% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.70% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.50% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.46% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.47% | 92.12% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.01% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.08% | 96.37% |
| CHEMBL268 | P43235 | Cathepsin K | 83.57% | 96.85% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.50% | 94.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.29% | 82.38% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 82.25% | 92.22% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.16% | 91.76% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.84% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.72% | 93.99% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.28% | 97.23% |
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.
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| There are no matching plants. |
| PubChem | 139584032 |
| LOTUS | LTS0130076 |
| wikiData | Q77278737 |