(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
| Internal ID | bce01a18-2a8f-430e-8573-3a3d57b28bf2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N6O8/c31-30(32)33-15-1-3-23(29(43)44)35-26(40)24-4-2-16-36(24)28(42)22(14-9-18-5-10-20(37)11-6-18)34-27(41)25(39)17-19-7-12-21(38)13-8-19/h5-8,10-13,22-25,37-39H,1-4,9,14-17H2,(H,34,41)(H,35,40)(H,43,44)(H4,31,32,33)/t22-,23-,24+,25-/m1/s1 |
| InChI Key | JCBBIZWYSLCGPJ-ZKGSSEMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40N6O8 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.29076226 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-d-htyr-pro-d-arg-oh.jpg "2D Structure of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5627 | 56.27% |
| Caco-2 | - | 0.9030 | 90.30% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7401 | 74.01% |
| OATP2B1 inhibitior | - | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7820 | 78.20% |
| P-glycoprotein inhibitior | + | 0.7361 | 73.61% |
| P-glycoprotein substrate | + | 0.7714 | 77.14% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8066 | 80.66% |
| CYP3A4 inhibition | - | 0.8468 | 84.68% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8110 | 81.10% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.8941 | 89.41% |
| CYP2C8 inhibition | - | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4797 | 47.97% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | III | 0.6439 | 64.39% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7189 | 71.89% |
| Thyroid receptor binding | + | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.5968 | 59.68% |
| Aromatase binding | - | 0.4914 | 49.14% |
| PPAR gamma | + | 0.6935 | 69.35% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7932 | 79.32% |
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 | 99.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.40% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.89% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.38% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.95% | 97.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.53% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.46% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.30% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.29% | 98.10% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.10% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.89% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.72% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.45% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.81% | 98.24% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.74% | 95.52% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.64% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.13% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.33% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.20% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.73% | 96.61% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 89.48% | 96.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.41% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 89.37% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.55% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.38% | 97.64% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.84% | 96.03% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.26% | 83.14% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.87% | 82.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.43% | 95.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.97% | 91.81% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.00% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 84.49% | 93.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.64% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.40% | 85.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.66% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.32% | 94.66% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.79% | 94.00% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 81.15% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.45% | 99.17% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.09% | 98.89% |
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 | 162856762 |
| LOTUS | LTS0176545 |
| wikiData | Q105124698 |