(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[[(3S)-3-hydroxy-9-methyldecanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
| Internal ID | ba11a47c-4a9b-4b9f-9ade-f9c713c95c81 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[[(3S)-3-hydroxy-9-methyldecanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H94N10O17/c1-35(2)18-10-7-15-23-40(74)30-50(76)63-46(31-51(77)78)56(82)67-45(28-39-21-13-9-14-22-39)55(81)68-48(34-73)58(84)70-52(37(5)6)60(86)71-32-41(75)29-49(71)59(85)69-47(33-72)57(83)65-43(26-36(3)4)53(79)66-44(27-38-19-11-8-12-20-38)54(80)64-42(61(87)88)24-16-17-25-62/h8-9,11-14,19-22,35-37,40-49,52,72-75H,7,10,15-18,23-34,62H2,1-6H3,(H,63,76)(H,64,80)(H,65,83)(H,66,79)(H,67,82)(H,68,81)(H,69,85)(H,70,84)(H,77,78)(H,87,88)/t40-,41+,42-,43+,44-,45-,46+,47-,48-,49-,52+/m0/s1 |
| InChI Key | BDIMJXXNMCZHLK-XCQHRCQTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C61H94N10O17 |
| Molecular Weight | 1239.50 g/mol |
| Exact Mass | 1238.67984157 g/mol |
| Topological Polar Surface Area (TPSA) | 435.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 40 |
| There are no found synonyms. |
![2D Structure of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[[(3S)-3-hydroxy-9-methyldecanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/32ebfb60-856c-11ee-b0fe-e9a74925953d.jpg "2D Structure of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[[(3S)-3-hydroxy-9-methyldecanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6429 | 64.29% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4721 | 47.21% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | + | 0.8705 | 87.05% |
| CYP3A4 substrate | + | 0.7252 | 72.52% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7982 | 79.82% |
| CYP3A4 inhibition | - | 0.6958 | 69.58% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | - | 0.9624 | 96.24% |
| CYP2C8 inhibition | + | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.9313 | 93.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7371 | 73.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5136 | 51.36% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8601 | 86.01% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.6565 | 65.65% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.6636 | 66.36% |
| PPAR gamma | + | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5769 | 57.69% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 | 99.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.91% | 98.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.67% | 96.85% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.59% | 90.20% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.56% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.24% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.05% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.45% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.44% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.39% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.30% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.94% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.74% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.54% | 82.69% |
| CHEMBL3776 | Q14790 | Caspase-8 | 92.42% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.79% | 96.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.07% | 96.67% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.30% | 95.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.49% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.17% | 88.42% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.80% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.48% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.48% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 87.37% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.97% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.22% | 92.80% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.19% | 93.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.84% | 94.62% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.60% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.49% | 99.35% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.02% | 96.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.51% | 93.10% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.50% | 96.37% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.49% | 93.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.33% | 97.64% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.10% | 94.08% |
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 | 162844204 |
| LOTUS | LTS0045468 |
| wikiData | Q104924270 |