[2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
| Internal ID | bd253c74-e5c3-4101-bd21-f4a7e351d855 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate |
| SMILES (Canonical) | CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NC3CC=CN(C3O)C(=N)N)OC(=O)C)NC(=O)C(CC4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NC3CC=CN(C3O)C(=N)N)OC(=O)C)NC(=O)C(CC4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C32H46N6O8/c1-4-17(2)27(36-29(43)26(41)14-19-7-10-21(40)11-8-19)31(45)38-24-16-22(46-18(3)39)12-9-20(24)15-25(38)28(42)35-23-6-5-13-37(30(23)44)32(33)34/h5,7-8,10-11,13,17,20,22-27,30,40-41,44H,4,6,9,12,14-16H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43) |
| InChI Key | IPAUUKVDEGTVSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46N6O8 |
| Molecular Weight | 642.70 g/mol |
| Exact Mass | 642.33771245 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d57d5d0-8181-11ee-8ee3-492d37dfd708.jpg "2D Structure of [2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8054 | 80.54% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5058 | 50.58% |
| OATP2B1 inhibitior | - | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8300 | 83.00% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.7800 | 78.00% |
| P-glycoprotein inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein substrate | + | 0.8592 | 85.92% |
| CYP3A4 substrate | + | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8166 | 81.66% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | - | 0.8192 | 81.92% |
| CYP2C8 inhibition | + | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.8703 | 87.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6553 | 65.53% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5011 | 50.11% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7464 | 74.64% |
| Acute Oral Toxicity (c) | III | 0.5954 | 59.54% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.6600 | 66.00% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.7323 | 73.23% |
| Aromatase binding | + | 0.6439 | 64.39% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.7149 | 71.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 | 99.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.31% | 93.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 98.17% | 97.21% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.64% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.90% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.66% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.39% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.13% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.87% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.95% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.64% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.07% | 97.29% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 88.36% | 93.39% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.56% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.22% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.79% | 82.86% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.40% | 93.10% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.25% | 97.53% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.70% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.75% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.23% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.21% | 98.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.21% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.99% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.91% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.57% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.64% | 97.50% |
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 | 162815353 |
| LOTUS | LTS0064761 |
| wikiData | Q104168980 |