N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
| Internal ID | bd0bba67-a581-43e8-a949-14628956c81a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N6O7/c31-30(32)36-16-1-3-22(28(36)42)33-26(40)24-4-2-15-35(24)29(43)23(17-19-7-12-21(38)13-8-19)34-27(41)25(39)14-9-18-5-10-20(37)11-6-18/h5-8,10-13,22-25,28,37-39,42H,1-4,9,14-17H2,(H3,31,32)(H,33,40)(H,34,41) |
| InChI Key | QXBUDVOMMRXMPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40N6O7 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.29584764 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/91cb2de0-873a-11ee-ae96-3572584bfc9c.jpg "2D Structure of N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6344 | 63.44% |
| Caco-2 | - | 0.9030 | 90.30% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5930 | 59.30% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | + | 0.7063 | 70.63% |
| P-glycoprotein substrate | + | 0.8377 | 83.77% |
| CYP3A4 substrate | + | 0.6735 | 67.35% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7837 | 78.37% |
| CYP3A4 inhibition | - | 0.9488 | 94.88% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.8789 | 87.89% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.9296 | 92.96% |
| CYP2C8 inhibition | - | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | - | 0.9852 | 98.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5448 | 54.48% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6220 | 62.20% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7804 | 78.04% |
| Acute Oral Toxicity (c) | III | 0.5897 | 58.97% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | - | 0.5134 | 51.34% |
| Glucocorticoid receptor binding | + | 0.6136 | 61.36% |
| Aromatase binding | - | 0.4833 | 48.33% |
| PPAR gamma | + | 0.6490 | 64.90% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4890 | 48.90% |
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 | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.03% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.85% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.26% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.24% | 93.10% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 94.21% | 82.86% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.18% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.77% | 95.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.76% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.15% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.56% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.51% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.04% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.98% | 97.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.98% | 96.61% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.83% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.55% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.90% | 89.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.85% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 89.80% | 97.79% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.66% | 96.28% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.63% | 91.81% |
| CHEMBL1801 | P00747 | Plasminogen | 88.40% | 92.44% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.89% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.63% | 98.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.61% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.17% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.08% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.97% | 85.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.70% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.55% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.10% | 95.52% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.00% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.64% | 93.00% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 83.87% | 90.95% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.82% | 96.67% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 82.54% | 95.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.52% | 96.95% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.47% | 83.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.33% | 99.35% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.88% | 99.17% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 81.43% | 94.36% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.83% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.59% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.06% | 83.10% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163160786 |
| LOTUS | LTS0025837 |
| wikiData | Q104246334 |