Hypomurocin B-4
| Internal ID | 2cf03aef-2686-405f-b668-01760f92f64a |
| 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-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylbutanoyl]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/C80H140N20O22/c1-27-80(26,71(121)99-79(24,25)72(122)100-34-28-29-52(100)63(113)86-49(36-41(4)5)62(112)96-78(22,23)70(120)98-77(20,21)68(118)88-46(30-32-53(81)104)58(108)87-50(38-101)42(6)7)93-55(106)37-83-65(115)73(12,13)97-64(114)56(43(8)9)91-69(119)76(18,19)94-60(110)47(31-33-54(82)105)89-67(117)75(16,17)95-61(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/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,91,119)(H,92,103)(H,93,106)(H,94,110)(H,95,111)(H,96,112)(H,97,114)(H,98,120)(H,99,121) |
| InChI Key | HEXGXJVYHRDTAN-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 | + | 0.7714 | 77.14% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7018 | 70.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8497 | 84.97% |
| CYP3A4 substrate | + | 0.7359 | 73.59% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.8528 | 85.28% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.9096 | 90.96% |
| CYP2C8 inhibition | + | 0.6847 | 68.47% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.8996 | 89.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6847 | 68.47% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6098 | 60.98% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | - | 0.5182 | 51.82% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.7284 | 72.84% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | + | 0.7969 | 79.69% |
| PPAR gamma | + | 0.7951 | 79.51% |
| Honey bee toxicity | - | 0.7377 | 73.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | - | 0.3792 | 37.92% |
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 | 99.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.66% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.97% | 98.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.74% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.67% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.71% | 93.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.63% | 98.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.57% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.43% | 94.66% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.17% | 92.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.58% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.53% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.45% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.27% | 99.35% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.24% | 99.77% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.20% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.91% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.77% | 97.43% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.53% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.35% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.09% | 97.09% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.91% | 98.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.83% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.69% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.45% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.44% | 96.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.24% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.99% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.94% | 93.10% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 93.94% | 83.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.92% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.48% | 95.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 93.16% | 93.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 93.06% | 94.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 92.90% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.79% | 95.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.52% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.38% | 96.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.29% | 97.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.20% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.50% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.46% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.18% | 97.23% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.30% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.29% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.15% | 88.42% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.00% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.78% | 95.36% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.78% | 96.28% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.56% | 97.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.33% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.83% | 90.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.78% | 96.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.75% | 87.16% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.69% | 90.08% |
| CHEMBL204 | P00734 | Thrombin | 88.54% | 96.01% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.41% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 88.11% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.11% | 96.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 87.94% | 95.27% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.88% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.77% | 94.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.73% | 83.10% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.66% | 92.80% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.50% | 96.25% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.46% | 98.77% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.43% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.23% | 90.17% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.21% | 82.05% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.94% | 89.33% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.77% | 96.39% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.64% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.52% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.29% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.49% | 97.47% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.52% | 86.67% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 83.34% | 81.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.00% | 95.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.96% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.85% | 95.68% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.21% | 95.83% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.09% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.63% | 90.24% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.33% | 99.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.23% | 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 | 139588447 |
| LOTUS | LTS0082896 |
| wikiData | Q104167779 |