Hypelcin B-III
| Internal ID | 453fe3f9-a296-45b7-82ea-5cba2eb5f79d |
| 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]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]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/C90H154N22O25/c1-29-90(28,78(135)98-53(36-39-61(118)119)65(122)96-52(34-37-58(91)115)64(121)95-51(45-113)42-46(2)3)110-77(134)87(22,23)107-70(127)62(48(6)7)100-68(125)56-32-30-40-111(56)80(137)89(26,27)109-75(132)85(18,19)102-60(117)44-93-71(128)81(10,11)105-67(124)55(43-47(4)5)99-73(130)83(14,15)104-66(123)54(35-38-59(92)116)97-74(131)84(16,17)108-76(133)86(20,21)103-63(120)49(8)94-72(129)82(12,13)106-69(126)57-33-31-41-112(57)79(136)88(24,25)101-50(9)114/h46-49,51-57,62,113H,29-45H2,1-28H3,(H2,91,115)(H2,92,116)(H,93,128)(H,94,129)(H,95,121)(H,96,122)(H,97,131)(H,98,135)(H,99,130)(H,100,125)(H,101,114)(H,102,117)(H,103,120)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,118,119) |
| InChI Key | ZUTQWZSSLZQFCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C90H154N22O25 |
| Molecular Weight | 1944.30 g/mol |
| Exact Mass | 1943.14554849 g/mol |
| Topological Polar Surface Area (TPSA) | 708.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -4.01 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 53 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6399 | 63.99% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9295 | 92.95% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8601 | 86.01% |
| CYP3A4 substrate | + | 0.7401 | 74.01% |
| 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 | + | 0.7076 | 70.76% |
| 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 | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6924 | 69.24% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| 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 | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.6443 | 64.43% |
| Estrogen receptor binding | - | 0.5815 | 58.15% |
| Androgen receptor binding | + | 0.7657 | 76.57% |
| Thyroid receptor binding | + | 0.7709 | 77.09% |
| Glucocorticoid receptor binding | + | 0.8350 | 83.50% |
| Aromatase binding | + | 0.8156 | 81.56% |
| PPAR gamma | + | 0.7976 | 79.76% |
| Honey bee toxicity | - | 0.7348 | 73.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 99.86% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.56% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.10% | 95.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.01% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.96% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.58% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.37% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.85% | 99.77% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.84% | 87.16% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.85% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.65% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.63% | 98.24% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.43% | 92.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.37% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.21% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.66% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.50% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.86% | 97.43% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.78% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.75% | 97.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.69% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.45% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.05% | 98.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.05% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.80% | 96.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.79% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.21% | 97.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.16% | 96.03% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.12% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.96% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.86% | 97.64% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.82% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.67% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.37% | 97.29% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.27% | 96.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.19% | 95.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.14% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.08% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.02% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.90% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.84% | 90.08% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.65% | 83.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.44% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.25% | 96.85% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.24% | 96.38% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.03% | 93.33% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.86% | 96.28% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.76% | 86.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.72% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.68% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.63% | 96.90% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.20% | 98.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.04% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.41% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.26% | 88.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.99% | 94.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.64% | 98.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.40% | 97.06% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.19% | 88.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.06% | 82.69% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.87% | 96.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.35% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.12% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.89% | 98.75% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 84.70% | 93.90% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.49% | 97.09% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.47% | 97.29% |
| CHEMBL3468 | P55210 | Caspase-7 | 84.24% | 95.68% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.91% | 98.46% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.49% | 92.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.19% | 98.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.11% | 96.25% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.70% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.21% | 82.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.95% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.67% | 95.36% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.33% | 97.86% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.31% | 81.29% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.28% | 92.80% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.28% | 97.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.10% | 93.04% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.75% | 99.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.73% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 80.30% | 94.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.15% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139587623 |
| LOTUS | LTS0114234 |
| wikiData | Q77570530 |