Delt-II
| Internal ID | 237f5458-0007-40a9-a769-501793c66e39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N |
| InChI | InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1 |
| InChI Key | NUNBRHVOPFWRRG-LJXGPVSSSA-N |
| Popularity | 237 references in papers |
| Molecular Formula | C38H54N8O10 |
| Molecular Weight | 782.90 g/mol |
| Exact Mass | 782.39628995 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 22 |
| CHEMBL29078 |
| Delt-II |
| (Ala(2))deltorphin II |
| (Ala(2),glu(4))deltorphin |
| [3H]-deltorphin II |
| Tyr-Ala-Phe-Asp-Val-Val-Gly |
| GTPL1615 |
| GTPL3816 |
| 4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-4-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid |
| BDBM50009193 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8680 | 86.80% |
| Caco-2 | - | 0.8855 | 88.55% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7471 | 74.71% |
| OATP2B1 inhibitior | - | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.7940 | 79.40% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | - | 0.6013 | 60.13% |
| CYP inhibitory promiscuity | - | 0.9268 | 92.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6831 | 68.31% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.8342 | 83.42% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3736 | 37.36% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5684 | 56.84% |
| skin sensitisation | - | 0.9162 | 91.62% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7409 | 74.09% |
| Acute Oral Toxicity (c) | III | 0.7115 | 71.15% |
| Estrogen receptor binding | + | 0.8020 | 80.20% |
| Androgen receptor binding | + | 0.6854 | 68.54% |
| Thyroid receptor binding | + | 0.5813 | 58.13% |
| Glucocorticoid receptor binding | + | 0.6022 | 60.22% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3763 | 37.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL236 | P41143 | Delta opioid receptor |
1.3 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.15% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.09% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.52% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.31% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.31% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.23% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.57% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.75% | 93.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 90.20% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.09% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.82% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.58% | 97.21% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.38% | 89.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.62% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.44% | 98.75% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.13% | 97.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.97% | 98.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.24% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.41% | 88.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.55% | 99.15% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.23% | 92.29% |
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.
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| There are no matching plants. |
| PubChem | 14840431 |
| LOTUS | LTS0246876 |
| wikiData | Q27077016 |