(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 9db33d57-0153-43b5-9dec-1b86d5890e5b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55)/t30-,31+,32+,33+,34+,35-/m1/s1 |
| InChI Key | LDCCHPQMLCMPIZ-QFZCJQFASA-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 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/589a09d0-8690-11ee-abe3-b10d4caded74.jpg "2D Structure of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5994 | 59.94% |
| Caco-2 | - | 0.8686 | 86.86% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4618 | 46.18% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.8157 | 81.57% |
| CYP3A4 substrate | + | 0.7378 | 73.78% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | + | 0.6186 | 61.86% |
| CYP2C9 inhibition | - | 0.7813 | 78.13% |
| CYP2C19 inhibition | - | 0.7715 | 77.15% |
| CYP2D6 inhibition | - | 0.8368 | 83.68% |
| CYP1A2 inhibition | - | 0.9064 | 90.64% |
| CYP2C8 inhibition | + | 0.5395 | 53.95% |
| CYP inhibitory promiscuity | - | 0.8664 | 86.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5955 | 59.55% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4557 | 45.57% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8911 | 89.11% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | + | 0.8489 | 84.89% |
| Androgen receptor binding | + | 0.7570 | 75.70% |
| Thyroid receptor binding | + | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.6320 | 63.20% |
| Aromatase binding | + | 0.5516 | 55.16% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5681 | 56.81% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 99.86% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.63% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.94% | 93.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.46% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.01% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.76% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.52% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.93% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.79% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.74% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.65% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.57% | 98.10% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.35% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.05% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.20% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.95% | 98.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.79% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.53% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.31% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.43% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.12% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.41% | 90.20% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.12% | 91.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.12% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.42% | 100.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 87.94% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.65% | 90.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.61% | 96.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.33% | 95.17% |
| CHEMBL268 | P43235 | Cathepsin K | 86.86% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.85% | 99.35% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.43% | 93.99% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.54% | 95.52% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.26% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.09% | 90.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.73% | 95.34% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.52% | 85.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.75% | 82.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.13% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.92% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.73% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.05% | 97.29% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 80.68% | 97.79% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.68% | 96.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.59% | 92.80% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.36% | 100.00% |
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 | 163187442 |
| LOTUS | LTS0091617 |
| wikiData | Q104246191 |