Hypelcin B-IV
| Internal ID | c33b522b-a438-472f-8ff0-a9777ff5ed85 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 4-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H152N22O25/c1-29-47(6)61(99-74(131)82(13,14)103-65(122)53(35-38-57(91)115)97-73(130)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)104-67(124)55-33-31-41-111(55)78(135)88(25,26)100-49(8)113)69(126)106-80(9,10)70(127)92-43-58(116)101-85(19,20)75(132)109-89(27,28)79(136)110-40-30-32-54(110)66(123)98-60(46(4)5)68(125)105-87(23,24)77(134)108-83(15,16)72(129)96-52(36-39-59(117)118)64(121)95-51(34-37-56(90)114)63(120)94-50(44-112)42-45(2)3/h45-48,50-55,60-61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,120)(H,95,121)(H,96,129)(H,97,130)(H,98,123)(H,99,131)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,124)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118) |
| InChI Key | GWPGLZWAOJFLFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C89H152N22O25 |
| Molecular Weight | 1930.30 g/mol |
| Exact Mass | 1929.12989842 g/mol |
| Topological Polar Surface Area (TPSA) | 708.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -4.40 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 52 |
| RefChem:147364 |
| 4-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((hydroxy(1-(2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((hydroxy(1-(2-((1-hydroxyethylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)-4-(C-hydroxycarbonimidoyl)butylidene)amino)-2-methylpropylidene)amino)-3-methylpentylidene)amino)-2-methylpropylidene)amino)ethylidene)amino)-2-methylpropylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-3-methylbutylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)-4-((1-((1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)butanoate |
| 4-((2-((2-((2-((1-(2-((2-((2-((2-((2-((2-((2-((2-((2-(2-((2-((1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-3-methylpentanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-5-((5-amino-1-((1-hydroxy-4-methylpentan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-5-oxopentanoic acid |
| 4-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| 4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylpentylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-4-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)butanoate |
| CHEBI:220229 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6399 | 63.99% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8561 | 85.61% |
| CYP3A4 substrate | + | 0.7338 | 73.38% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.6376 | 63.76% |
| CYP2C9 inhibition | - | 0.8883 | 88.83% |
| CYP2C19 inhibition | - | 0.7396 | 73.96% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.8731 | 87.31% |
| CYP2C8 inhibition | + | 0.6795 | 67.95% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6960 | 69.60% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6890 | 68.90% |
| Acute Oral Toxicity (c) | III | 0.6443 | 64.43% |
| Estrogen receptor binding | - | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.7756 | 77.56% |
| Glucocorticoid receptor binding | + | 0.8395 | 83.95% |
| Aromatase binding | + | 0.8163 | 81.63% |
| PPAR gamma | + | 0.8050 | 80.50% |
| Honey bee toxicity | - | 0.7491 | 74.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5347 | 53.47% |
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 | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.21% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.12% | 98.94% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.83% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.67% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.58% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.10% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.68% | 93.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.39% | 87.16% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 97.09% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.04% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.64% | 96.31% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.59% | 99.77% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 96.29% | 97.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.10% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.94% | 95.17% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.60% | 92.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.36% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.67% | 96.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.45% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.41% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.30% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.26% | 99.35% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.20% | 92.12% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.88% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.39% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.20% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.97% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.78% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.65% | 97.14% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.24% | 96.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.13% | 90.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.12% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.03% | 98.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.01% | 94.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.94% | 88.42% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.38% | 98.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.24% | 95.38% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 90.67% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.65% | 94.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.63% | 96.28% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.34% | 97.29% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.20% | 97.47% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 90.10% | 86.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.75% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.68% | 96.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.62% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.40% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.39% | 95.71% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.16% | 93.33% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.07% | 97.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.15% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.29% | 98.77% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.26% | 83.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.00% | 97.50% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.83% | 92.26% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.64% | 98.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.53% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.37% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.24% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.00% | 97.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.83% | 96.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.20% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.18% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.90% | 82.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.88% | 98.46% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.51% | 90.08% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.46% | 97.86% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.23% | 99.17% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.19% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.64% | 96.67% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 82.57% | 98.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.29% | 88.81% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.26% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.95% | 97.21% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 81.80% | 97.09% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 81.39% | 93.90% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 80.74% | 94.05% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.47% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 139586331 |
| LOTUS | LTS0068595 |
| wikiData | Q77504277 |