2-[[2-[[2-[[5-Amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
| Internal ID | 07c72c80-c69c-4525-b785-4c6bff8b64fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H100N10O13/c1-14-15-16-17-18-19-36(66)29-46(69)58-39(24-30(2)3)50(72)62-41(26-32(6)7)52(74)59-37(20-22-44(56)67)48(70)61-40(25-31(4)5)51(73)60-38(21-23-45(57)68)49(71)65-47(35(12)13)54(76)63-42(27-33(8)9)53(75)64-43(55(77)78)28-34(10)11/h30-43,47,66H,14-29H2,1-13H3,(H2,56,67)(H2,57,68)(H,58,69)(H,59,74)(H,60,73)(H,61,70)(H,62,72)(H,63,76)(H,64,75)(H,65,71)(H,77,78) |
| InChI Key | CLQUREOEOAUALG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H100N10O13 |
| Molecular Weight | 1109.40 g/mol |
| Exact Mass | 1108.74713328 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 41 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[[2-[[5-Amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37881f40-7f47-11ee-b67e-337df9d4ae3c.jpg "2D Structure of 2-[[2-[[2-[[5-Amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7411 | 74.11% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9218 | 92.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.7589 | 75.89% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | + | 0.6157 | 61.57% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.7613 | 76.13% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.8569 | 85.69% |
| CYP2C8 inhibition | - | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6610 | 66.10% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.8563 | 85.63% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.9162 | 91.62% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6245 | 62.45% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.7821 | 78.21% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.6870 | 68.70% |
| Thyroid receptor binding | - | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.5686 | 56.86% |
| Aromatase binding | + | 0.7042 | 70.42% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5689 | 56.89% |
| Fish aquatic toxicity | + | 0.7742 | 77.42% |
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% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.47% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.89% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.66% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.14% | 96.61% |
| CHEMBL3776 | Q14790 | Caspase-8 | 95.26% | 97.06% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.14% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.32% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.21% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.19% | 99.35% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.68% | 98.94% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.21% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.85% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.48% | 96.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.04% | 95.68% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.99% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.95% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.80% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.15% | 93.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.60% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.24% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.14% | 98.05% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.88% | 92.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.76% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.50% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.32% | 98.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.16% | 95.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.83% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.76% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.57% | 98.03% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 85.83% | 95.20% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.17% | 89.63% |
| CHEMBL2334 | P42574 | Caspase-3 | 84.09% | 98.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.96% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.76% | 97.21% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 83.61% | 93.85% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 82.88% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.35% | 97.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 82.20% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.56% | 97.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.53% | 94.80% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.37% | 97.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.50% | 87.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
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 | 162961108 |
| LOTUS | LTS0242367 |
| wikiData | Q103817848 |