(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-azaniumyl-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoate
| Internal ID | 8a7f87e3-ff97-409f-95c1-fd26f0c4e456 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-azaniumyl-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoate |
| SMILES (Canonical) | CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)[O-])N(C)C(=O)C(CC5=CC(=CC=C5)O)[NH3+] |
| SMILES (Isomeric) | C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)[O-])N(C)C(=O)[C@H](CC5=CC(=CC=C5)O)[NH3+] |
| InChI | InChI=1S/C38H45N9O11/c1-19(42-37(56)43-28(36(54)55)15-22-17-40-27-10-5-4-9-25(22)27)32(51)45-31(20(2)46(3)34(53)26(39)14-21-7-6-8-23(48)13-21)33(52)41-18-24-16-29(49)35(58-24)47-12-11-30(50)44-38(47)57/h4-13,17-20,26,28-29,31,35,40,48-49H,14-16,39H2,1-3H3,(H,41,52)(H,45,51)(H,54,55)(H2,42,43,56)(H,44,50,57)/b24-18-/t19-,20-,26-,28-,29+,31-,35+/m0/s1 |
| InChI Key | FMKAVCDWVHHMCG-LONUBGAWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H45N9O11 |
| Molecular Weight | 803.80 g/mol |
| Exact Mass | 803.32385329 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.81 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-azaniumyl-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/476285a0-86a2-11ee-9cc9-c9b02058cc85.jpg "2D Structure of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-azaniumyl-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4714 | 47.14% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8929 | 89.29% |
| BSEP inhibitior | + | 0.8064 | 80.64% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.8485 | 84.85% |
| CYP3A4 substrate | + | 0.7472 | 74.72% |
| CYP2C9 substrate | - | 0.8013 | 80.13% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.7996 | 79.96% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.8628 | 86.28% |
| CYP1A2 inhibition | - | 0.7817 | 78.17% |
| CYP2C8 inhibition | + | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | - | 0.8923 | 89.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3717 | 37.17% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8692 | 86.92% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8153 | 81.53% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | + | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | + | 0.6490 | 64.90% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.6162 | 61.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8263 | 82.63% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.90% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.79% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.57% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.40% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.81% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.70% | 88.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.33% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.50% | 98.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.17% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.90% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.32% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.61% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.22% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.65% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.65% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.71% | 85.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.58% | 91.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.04% | 93.40% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.95% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.70% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.70% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.25% | 83.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.65% | 90.20% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.07% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.04% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
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 | 134842970 |
| LOTUS | LTS0234280 |
| wikiData | Q104997888 |