Microginin 299-C
| Internal ID | 54c1b052-1b4c-40c0-a1cc-60fc66b54c3a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N |
| SMILES (Isomeric) | CCCCCCC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O)N |
| InChI | InChI=1S/C45H68N6O10/c1-8-9-10-11-12-14-33(46)39(54)41(56)48-37(27(2)3)43(58)50(7)38(28(4)5)44(59)49(6)36(26-30-18-22-32(53)23-19-30)42(57)51-24-13-15-35(51)40(55)47-34(45(60)61)25-29-16-20-31(52)21-17-29/h16-23,27-28,33-39,52-54H,8-15,24-26,46H2,1-7H3,(H,47,55)(H,48,56)(H,60,61)/t33-,34-,35-,36-,37-,38-,39-/m0/s1 |
| InChI Key | DTXKFCMLEVLURZ-ZTYVOHGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H68N6O10 |
| Molecular Weight | 853.10 g/mol |
| Exact Mass | 852.49969239 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4887 | 48.87% |
| Caco-2 | - | 0.8684 | 86.84% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8889 | 88.89% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.8482 | 84.82% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7669 | 76.69% |
| CYP3A4 inhibition | + | 0.5668 | 56.68% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8606 | 86.06% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.5515 | 55.15% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3921 | 39.21% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5816 | 58.16% |
| skin sensitisation | - | 0.8846 | 88.46% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8570 | 85.70% |
| Acute Oral Toxicity (c) | III | 0.6458 | 64.58% |
| Estrogen receptor binding | + | 0.8457 | 84.57% |
| Androgen receptor binding | + | 0.7186 | 71.86% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.6125 | 61.25% |
| Aromatase binding | - | 0.4839 | 48.39% |
| PPAR gamma | + | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 99.94% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.21% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.75% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.26% | 96.61% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.12% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.32% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.08% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.57% | 98.33% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.29% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.74% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.39% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.89% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.59% | 90.71% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 93.25% | 91.76% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.83% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.12% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.97% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.80% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.96% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.95% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.82% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.61% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.16% | 97.93% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.49% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.37% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.24% | 93.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.77% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.39% | 95.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.48% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.13% | 97.64% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.10% | 96.37% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.23% | 97.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.10% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.85% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.53% | 95.52% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.78% | 82.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.62% | 94.66% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 81.61% | 92.22% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.53% | 98.10% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.26% | 92.86% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.41% | 99.35% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.30% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10463277 |
| LOTUS | LTS0160642 |
| wikiData | Q77421062 |