Microginin 91-C
| Internal ID | 0b5be7e1-efce-49e9-9bd0-56d1679b122b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H61N5O8/c1-7-9-10-11-12-14-27(38)32(44)34(46)40-31(24(5)8-2)36(48)41(6)30(21-23(3)4)35(47)42-20-13-15-29(42)33(45)39-28(37(49)50)22-25-16-18-26(43)19-17-25/h16-19,23-24,27-32,43-44H,7-15,20-22,38H2,1-6H3,(H,39,45)(H,40,46)(H,49,50)/t24-,27+,28-,29-,30-,31-,32+/m0/s1 |
| InChI Key | ADNMWMDCUDFUHQ-GPRDHDTNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H61N5O8 |
| Molecular Weight | 703.90 g/mol |
| Exact Mass | 703.45201392 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| Microginin 91C |
| RefChem:158640 |
| SCHEMBL29885980 |
| CHEBI:203961 |
| DTXSID901046301 |
| (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5342 | 53.42% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7118 | 71.18% |
| P-glycoprotein inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein substrate | + | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7669 | 76.69% |
| CYP3A4 inhibition | - | 0.7135 | 71.35% |
| CYP2C9 inhibition | - | 0.8574 | 85.74% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | - | 0.8997 | 89.97% |
| CYP2C8 inhibition | + | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6831 | 68.31% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.7808 | 78.08% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5125 | 51.25% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9010 | 90.10% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | + | 0.8366 | 83.66% |
| Androgen receptor binding | + | 0.7066 | 70.66% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | + | 0.6591 | 65.91% |
| Aromatase binding | + | 0.5770 | 57.70% |
| PPAR gamma | + | 0.7250 | 72.50% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.84% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.75% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.18% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.49% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.97% | 99.17% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.93% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 96.13% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.11% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.72% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.52% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.40% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 94.59% | 96.85% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.58% | 90.20% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.42% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.67% | 98.10% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.60% | 93.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.48% | 91.81% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.92% | 91.76% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.19% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.05% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.66% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.72% | 97.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.69% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.60% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.07% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.87% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.80% | 95.52% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.84% | 96.37% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.49% | 90.08% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.99% | 98.24% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.56% | 93.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.76% | 99.35% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.98% | 82.38% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.75% | 90.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.60% | 95.00% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 83.59% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.10% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.05% | 97.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10259197 |
| LOTUS | LTS0000777 |
| wikiData | Q77382369 |