Hypomurocin B-3a
| Internal ID | 31cb07fe-c525-4f2b-8184-970fc8856de0 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C79H138N20O21/c1-39(2)35-48(85-57(106)43(9)83-56(105)44(10)84-65(114)73(14,15)91-45(11)101)60(109)94-74(16,17)66(115)89-47(31-33-53(81)103)59(108)93-75(18,19)68(117)90-55(42(7)8)63(112)96-72(12,13)64(113)82-37-54(104)92-77(22,23)69(118)98-79(26,27)71(120)99-34-28-29-51(99)62(111)86-49(36-40(3)4)61(110)95-78(24,25)70(119)97-76(20,21)67(116)88-46(30-32-52(80)102)58(107)87-50(38-100)41(5)6/h39-44,46-51,55,100H,28-38H2,1-27H3,(H2,80,102)(H2,81,103)(H,82,113)(H,83,105)(H,84,114)(H,85,106)(H,86,111)(H,87,107)(H,88,116)(H,89,115)(H,90,117)(H,91,101)(H,92,104)(H,93,108)(H,94,109)(H,95,110)(H,96,112)(H,97,119)(H,98,118) |
| InChI Key | VLNMXJHADNGRFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C79H138N20O21 |
| Molecular Weight | 1704.10 g/mol |
| Exact Mass | 1703.03454149 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -3.88 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 47 |
| RefChem:147463 |
| 2-((2-((2-((2-((1-(2-((2-((2-((2-((2-((2-((2-((2-((2-(2-(2-((2-acetamido-2-methylpropanoyl)amino)propanoylamino)propanoylamino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide |
| 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide |
| CHEBI:198678 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6862 | 68.62% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8513 | 85.13% |
| CYP3A4 substrate | + | 0.7301 | 73.01% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7606 | 76.06% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | + | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.8777 | 87.77% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6932 | 69.32% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6098 | 60.98% |
| Acute Oral Toxicity (c) | III | 0.6748 | 67.48% |
| Estrogen receptor binding | - | 0.5307 | 53.07% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.7328 | 73.28% |
| Glucocorticoid receptor binding | + | 0.8142 | 81.42% |
| Aromatase binding | + | 0.7931 | 79.31% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | - | 0.5710 | 57.10% |
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.68% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.67% | 94.45% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.83% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.63% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.41% | 98.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.34% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.16% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.99% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.75% | 95.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.22% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.19% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.17% | 98.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.11% | 94.66% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.88% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.63% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.42% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.09% | 91.19% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.91% | 96.85% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.84% | 83.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.68% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.66% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.58% | 82.69% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 94.45% | 99.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.43% | 99.35% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.33% | 96.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.01% | 97.14% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.91% | 98.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.42% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.13% | 87.16% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 93.13% | 93.33% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.45% | 96.67% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 92.30% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.26% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.85% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.73% | 93.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.61% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.02% | 97.64% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.97% | 88.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.71% | 97.23% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.56% | 96.28% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 90.34% | 97.43% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.08% | 96.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.76% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.68% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.63% | 95.71% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.37% | 98.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.98% | 96.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.79% | 90.08% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.64% | 95.36% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.64% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.58% | 90.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.17% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.04% | 100.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 88.01% | 82.05% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.93% | 92.80% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 87.88% | 81.29% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.72% | 98.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.65% | 99.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.54% | 92.12% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.12% | 96.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.83% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.30% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.05% | 93.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.86% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.46% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.20% | 96.67% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 84.81% | 94.05% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.35% | 95.27% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.14% | 89.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.04% | 97.47% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.63% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 83.28% | 96.01% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.15% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.15% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.85% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.50% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 82.13% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.94% | 95.52% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.27% | 98.46% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.21% | 95.68% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.09% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.91% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.79% | 82.38% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.69% | 97.56% |
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 | 139583451 |
| LOTUS | LTS0171928 |
| wikiData | Q75062718 |