2-[[1-[[1-[[5-(2,4-Dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
| Internal ID | 5342ad42-63a9-462b-85db-d8d7706b9297 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[1-[[1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)NC=C3CC(C(O3)N4CCC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O |
| SMILES (Isomeric) | CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)NC=C3CC(C(O3)N4CCC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O |
| InChI | InChI=1S/C40H52N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-9,14,16,19-21,28-31,33,37,42,49-51H,10-13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59) |
| InChI Key | AZGANZVUWUCOGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52N8O12S |
| Molecular Weight | 869.00 g/mol |
| Exact Mass | 868.34254030 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[[1-[[5-(2,4-Dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cb9062c0-7ed8-11ee-97fc-c310feda8bba.jpg "2D Structure of 2-[[1-[[1-[[5-(2,4-Dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8370 | 83.70% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5421 | 54.21% |
| OATP2B1 inhibitior | - | 0.5775 | 57.75% |
| OATP1B1 inhibitior | + | 0.7734 | 77.34% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.8700 | 87.00% |
| CYP3A4 substrate | + | 0.7499 | 74.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8134 | 81.34% |
| CYP3A4 inhibition | - | 0.6726 | 67.26% |
| CYP2C9 inhibition | - | 0.7169 | 71.69% |
| CYP2C19 inhibition | - | 0.8138 | 81.38% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.7651 | 76.51% |
| CYP inhibitory promiscuity | - | 0.8900 | 89.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.7619 | 76.19% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6014 | 60.14% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.8354 | 83.54% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.5736 | 57.36% |
| Aromatase binding | + | 0.6078 | 60.78% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.6255 | 62.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9588 | 95.88% |
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 | 99.94% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.67% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.36% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.87% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.37% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.30% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.69% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.42% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.67% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.39% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.85% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.00% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.60% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.42% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.00% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.19% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.54% | 85.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.19% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.13% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.82% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.57% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.56% | 100.00% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.11% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.60% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.81% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.50% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.08% | 93.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.00% | 93.10% |
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 | 197507 |
| LOTUS | LTS0108735 |
| wikiData | Q103816578 |