2-[[1-[2-[[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | fff6dd9c-57a8-48b7-aeed-6ae93d74f3de |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[1-[2-[[2-[[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H66Cl2N6O10/c1-26(2)37(50-41(58)39(56)32(48)12-9-7-8-10-14-36(46)47)43(60)52(6)38(27(3)4)44(61)51(5)35(25-29-17-21-31(55)22-18-29)42(59)53-23-11-13-34(53)40(57)49-33(45(62)63)24-28-15-19-30(54)20-16-28/h15-22,26-27,32-39,54-56H,7-14,23-25,48H2,1-6H3,(H,49,57)(H,50,58)(H,62,63) |
| InChI Key | IPQXHBHVRZYMAN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H66Cl2N6O10 |
| Molecular Weight | 921.90 g/mol |
| Exact Mass | 920.4217477 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-[[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3a80690-807b-11ee-9181-2307833fc559.jpg "2D Structure of 2-[[1-[2-[[2-[[2-[(3-Amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6822 | 68.22% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5707 | 57.07% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9256 | 92.56% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8373 | 83.73% |
| CYP3A4 substrate | + | 0.7248 | 72.48% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | - | 0.5934 | 59.34% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.8705 | 87.05% |
| CYP2C8 inhibition | + | 0.5541 | 55.41% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8110 | 81.10% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6533 | 65.33% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6368 | 63.68% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.8406 | 84.06% |
| Androgen receptor binding | + | 0.7199 | 71.99% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.6386 | 63.86% |
| Aromatase binding | + | 0.5393 | 53.93% |
| PPAR gamma | + | 0.7940 | 79.40% |
| Honey bee toxicity | - | 0.7793 | 77.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6653 | 66.53% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.65% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.54% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.23% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.77% | 98.33% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.92% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.26% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.23% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.06% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.98% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.32% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.28% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.34% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.44% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.41% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.15% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.97% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.41% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.31% | 98.10% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 90.23% | 91.76% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.11% | 93.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.03% | 98.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.97% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.33% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.12% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.04% | 95.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.52% | 95.52% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.46% | 100.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 88.29% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.66% | 96.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.21% | 82.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.98% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.60% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.94% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.51% | 95.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.78% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.53% | 97.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.57% | 94.33% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.38% | 92.86% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.11% | 93.99% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.42% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.26% | 92.86% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.09% | 85.00% |
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 | 73092777 |
| LOTUS | LTS0012762 |
| wikiData | Q104168996 |