Nunapeptin
| Internal ID | 60ba2aea-b111-411c-b65c-998610e93efe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[1-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[(Z)-1-[[9-(2-aminoethyl)-3-butan-2-yl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(Z)-2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C99H165N23O27/c1-26-32-33-34-35-36-37-39-62(125)44-70(126)109-65(31-6)98(147)122-43-38-40-69(122)91(140)104-54(18)79(128)101-53(17)78(127)102-58(22)83(132)115-71(47(7)8)92(141)105-56(20)81(130)110-63(29-4)86(135)113-67(45-123)89(138)118-74(50(13)14)95(144)119-75(51(15)27-2)96(145)107-55(19)80(129)103-59(23)84(133)116-72(48(9)10)93(142)106-60(24)85(134)117-73(49(11)12)94(143)111-64(30-5)87(136)121-77-61(25)149-99(148)76(52(16)28-3)120-90(139)68(46-124)114-88(137)66(41-42-100)112-82(131)57(21)108-97(77)146/h29-31,47-54,56-62,66-69,71-77,123-125H,19,26-28,32-46,100H2,1-18,20-25H3,(H,101,128)(H,102,127)(H,103,129)(H,104,140)(H,105,141)(H,106,142)(H,107,145)(H,108,146)(H,109,126)(H,110,130)(H,111,143)(H,112,131)(H,113,135)(H,114,137)(H,115,132)(H,116,133)(H,117,134)(H,118,138)(H,119,144)(H,120,139)(H,121,136)/b63-29-,64-30-,65-31- |
| InChI Key | NVSQQGJQHRAZND-VOUVGNCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C99H165N23O27 |
| Molecular Weight | 2109.50 g/mol |
| Exact Mass | 2109.2278819 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | -4.07 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 56 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5904 | 59.04% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5574 | 55.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8721 | 87.21% |
| CYP3A4 substrate | + | 0.7508 | 75.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.8647 | 86.47% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | + | 0.8133 | 81.33% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5183 | 51.83% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7178 | 71.78% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5713 | 57.13% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.9110 | 91.10% |
| Acute Oral Toxicity (c) | III | 0.6095 | 60.95% |
| Estrogen receptor binding | + | 0.5610 | 56.10% |
| Androgen receptor binding | + | 0.7587 | 75.87% |
| Thyroid receptor binding | + | 0.7484 | 74.84% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.7957 | 79.57% |
| PPAR gamma | + | 0.7803 | 78.03% |
| Honey bee toxicity | - | 0.6642 | 66.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5904 | 59.04% |
| Fish aquatic toxicity | + | 0.9057 | 90.57% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.74% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.73% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.35% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.23% | 94.66% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.00% | 96.85% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 98.09% | 92.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.06% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.94% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.27% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.32% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.87% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.62% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.58% | 92.12% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.24% | 97.29% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.14% | 94.80% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.91% | 97.64% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 93.71% | 96.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.70% | 97.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.26% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.05% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.89% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.70% | 96.31% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.56% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.55% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.34% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.04% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.95% | 97.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.70% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.15% | 96.90% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.05% | 95.92% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.73% | 95.68% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.73% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.63% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.51% | 94.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.44% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.43% | 97.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.01% | 88.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.95% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.42% | 82.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.21% | 100.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 88.63% | 95.20% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.33% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.32% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.04% | 98.10% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.48% | 93.10% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.24% | 95.52% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.97% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.69% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.49% | 93.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.22% | 92.32% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 86.00% | 97.29% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.84% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.76% | 96.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.75% | 98.05% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.66% | 96.67% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.37% | 95.27% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.20% | 97.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.91% | 99.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.88% | 88.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.75% | 98.24% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.70% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.22% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.93% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 100.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.18% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720584 |
| LOTUS | LTS0038463 |
| wikiData | Q105186396 |