(2S)-2-[3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2R,4R,6S)-6-hydroxy-4-methyl-2-[[(2S,4S)-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide
| Internal ID | 69ca60f2-cf5c-4d4b-b3bc-7f9efc3a9164 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2R,4R,6S)-6-hydroxy-4-methyl-2-[[(2S,4S)-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide |
| SMILES (Canonical) | CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C[N+](C)(C)[O-])C |
| SMILES (Isomeric) | CC[C@@H](C)/C=C/C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H](C[C@@H](C)C[C@@H](CC(=O)CC)O)C(=O)N[C@H]([C@@H](C(C)C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)C[N+](C)(C)[O-])C |
| InChI | InChI=1S/C62H111N11O14/c1-21-38(9)23-24-49(77)72-33-40(11)31-47(72)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-73(19,20)87/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39+,40+,41+,43+,44+,45+,46-,47+,50-,51-/m1/s1 |
| InChI Key | QAJHIWCONAFMCM-VYJAXEQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H111N11O14 |
| Molecular Weight | 1234.60 g/mol |
| Exact Mass | 1233.83119726 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2R,4R,6S)-6-hydroxy-4-methyl-2-[[(2S,4S)-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide](https://plantaedb.com/storage/docs/compounds/2023/11/e0b9e5e0-86c6-11ee-829a-1db56dfd1c34.jpg "2D Structure of (2S)-2-[3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-hydroxy-2-[[(2R,4R,6S)-6-hydroxy-4-methyl-2-[[(2S,4S)-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7181 | 71.81% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4536 | 45.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8597 | 85.97% |
| CYP3A4 substrate | + | 0.7426 | 74.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.7847 | 78.47% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | - | 0.8352 | 83.52% |
| CYP2C8 inhibition | + | 0.7572 | 75.72% |
| CYP inhibitory promiscuity | - | 0.9897 | 98.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5235 | 52.35% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9032 | 90.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5050 | 50.50% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | + | 0.6360 | 63.60% |
| Androgen receptor binding | + | 0.7175 | 71.75% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.7370 | 73.70% |
| Aromatase binding | + | 0.7306 | 73.06% |
| PPAR gamma | + | 0.7970 | 79.70% |
| Honey bee toxicity | - | 0.6706 | 67.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5524 | 55.24% |
| Fish aquatic toxicity | + | 0.7138 | 71.38% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.87% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.17% | 96.85% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.57% | 93.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.55% | 98.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.46% | 97.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.20% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.13% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.96% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.41% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.78% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.19% | 90.71% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 94.16% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.10% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.39% | 100.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 93.19% | 94.05% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.97% | 83.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.92% | 98.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.80% | 97.64% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 92.54% | 95.52% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.51% | 97.29% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.19% | 98.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.15% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.07% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.75% | 98.59% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.64% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.52% | 96.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 91.30% | 95.36% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.15% | 93.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.80% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.68% | 92.86% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.44% | 95.68% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.31% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.29% | 91.24% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 90.20% | 95.27% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.00% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.93% | 97.06% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.71% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.71% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.47% | 94.66% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 88.10% | 81.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.44% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.07% | 97.47% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.78% | 91.23% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.54% | 92.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.45% | 89.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.35% | 99.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.30% | 96.77% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 86.28% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.19% | 98.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.16% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.99% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.76% | 91.11% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.57% | 96.28% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.46% | 87.16% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.26% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.23% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.41% | 97.79% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.18% | 98.57% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.71% | 96.67% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.63% | 89.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.41% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.34% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.01% | 98.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.96% | 94.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.85% | 99.35% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.58% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.00% | 89.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.54% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.21% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.43% | 93.03% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.36% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139588990 |
| LOTUS | LTS0228010 |
| wikiData | Q105217465 |