Hypomurocin B-3b
| Internal ID | b80bd432-d22d-4815-92a2-3fff1b73e7ed |
| 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]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]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) | CCC(C)(C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CCC(C)(C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C80H140N20O22/c1-27-80(26,97-60(110)47(31-33-54(82)105)89-67(117)75(16,17)94-61(111)48(35-40(2)3)85-57(107)44(10)84-59(109)51(39-102)90-66(116)74(14,15)92-45(11)103)71(121)91-56(43(8)9)64(114)96-73(12,13)65(115)83-37-55(106)93-77(20,21)69(119)99-79(24,25)72(122)100-34-28-29-52(100)63(113)86-49(36-41(4)5)62(112)95-78(22,23)70(120)98-76(18,19)68(118)88-46(30-32-53(81)104)58(108)87-50(38-101)42(6)7/h40-44,46-52,56,101-102H,27-39H2,1-26H3,(H2,81,104)(H2,82,105)(H,83,115)(H,84,109)(H,85,107)(H,86,113)(H,87,108)(H,88,118)(H,89,117)(H,90,116)(H,91,121)(H,92,103)(H,93,106)(H,94,111)(H,95,112)(H,96,114)(H,97,110)(H,98,120)(H,99,119) |
| InChI Key | AGXWFKNWQFBFLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H140N20O22 |
| Molecular Weight | 1734.10 g/mol |
| Exact Mass | 1733.04510617 g/mol |
| Topological Polar Surface Area (TPSA) | 642.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -4.52 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 49 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6947 | 69.47% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8519 | 85.19% |
| CYP3A4 substrate | + | 0.7372 | 73.72% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.8248 | 82.48% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.8861 | 88.61% |
| CYP2C8 inhibition | + | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6807 | 68.07% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.5235 | 52.35% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.7308 | 73.08% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.8005 | 80.05% |
| PPAR gamma | + | 0.8010 | 80.10% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5024 | 50.24% |
| Fish aquatic toxicity | - | 0.5441 | 54.41% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.66% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.04% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.67% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.83% | 98.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.74% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.71% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.61% | 95.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.13% | 94.66% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.09% | 92.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.03% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.68% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.62% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.59% | 98.10% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.35% | 99.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.29% | 96.47% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.21% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.91% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.12% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.04% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.03% | 95.17% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.91% | 98.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.77% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.51% | 97.29% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.31% | 83.14% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.13% | 97.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.99% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.76% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.69% | 93.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.64% | 82.69% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 93.33% | 97.64% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 93.22% | 97.29% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 93.16% | 93.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.99% | 94.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.94% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.70% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.38% | 96.31% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.32% | 96.03% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.29% | 97.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.25% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.94% | 95.71% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 91.86% | 87.16% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.22% | 92.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.40% | 95.36% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.30% | 97.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.29% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.72% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.52% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.19% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.16% | 92.86% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.88% | 88.42% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.78% | 96.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.69% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 88.20% | 98.33% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 88.11% | 94.05% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.96% | 96.28% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.81% | 83.10% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 87.49% | 95.27% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.40% | 91.81% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.19% | 92.80% |
| CHEMBL204 | P00734 | Thrombin | 86.96% | 96.01% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.71% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.41% | 93.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.19% | 82.05% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.08% | 98.77% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.48% | 97.47% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.01% | 89.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.98% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.59% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.29% | 95.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.09% | 96.67% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.72% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.53% | 99.17% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.20% | 88.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.09% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.71% | 93.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.50% | 99.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.36% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.29% | 90.24% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.17% | 86.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.95% | 95.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 80.79% | 95.68% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.75% | 81.29% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.53% | 98.46% |
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 | 139588498 |
| LOTUS | LTS0244827 |
| wikiData | Q103816104 |