2-[[1-[2-[[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 89dc3dbf-56e7-428b-8b53-aa41f8af4d6a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H58ClN5O9/c1-4-25(2)34(39(53)46-22-10-12-33(46)36(50)44-32(40(54)55)24-27-15-19-29(48)20-16-27)45(3)38(52)31(23-26-13-17-28(47)18-14-26)43-37(51)35(49)30(42)11-8-6-5-7-9-21-41/h13-20,25,30-35,47-49H,4-12,21-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55) |
| InChI Key | XYGVUPXPWWMUAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58ClN5O9 |
| Molecular Weight | 788.40 g/mol |
| Exact Mass | 787.3923061 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-[[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6fda0f40-84b2-11ee-b784-e90bba63b6e4.jpg "2D Structure of 2-[[1-[2-[[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5638 | 56.38% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | + | 0.7401 | 74.01% |
| P-glycoprotein substrate | + | 0.8129 | 81.29% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | + | 0.6260 | 62.60% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8173 | 81.73% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | + | 0.5310 | 53.10% |
| CYP inhibitory promiscuity | - | 0.8446 | 84.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.7778 | 77.78% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4124 | 41.24% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8677 | 86.77% |
| Acute Oral Toxicity (c) | III | 0.6163 | 61.63% |
| Estrogen receptor binding | + | 0.8443 | 84.43% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.6408 | 64.08% |
| Aromatase binding | + | 0.5672 | 56.72% |
| PPAR gamma | + | 0.7630 | 76.30% |
| Honey bee toxicity | - | 0.8317 | 83.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5676 | 56.76% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.54% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.53% | 93.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.00% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.73% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.58% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.04% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.98% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.19% | 90.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.17% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.78% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.78% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.18% | 98.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.81% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.76% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 90.47% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.28% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.99% | 90.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.98% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.70% | 97.64% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.47% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.27% | 91.19% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.97% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.27% | 93.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.25% | 91.76% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.93% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.63% | 90.20% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.60% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.30% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.59% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.27% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.72% | 92.86% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.55% | 96.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.13% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.73% | 92.86% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.59% | 97.23% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.44% | 98.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.22% | 99.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.07% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.59% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.64% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.31% | 96.47% |
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 | 76023415 |
| LOTUS | LTS0267838 |
| wikiData | Q104201455 |