Hypelcin B-II
| Internal ID | a4eb4396-1ad3-4ed2-a0ea-5ce2af464d07 |
| 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]propanoylamino]-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-methylpropanoyl]amino]-5-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C88H150N22O25/c1-44(2)40-50(43-111)94-64(120)51(32-35-57(89)113)96-65(121)52(34-37-60(116)117)97-75(131)84(18,19)107-77(133)86(22,23)106-70(126)61(46(5)6)99-68(124)55-30-28-38-109(55)79(135)88(26,27)108-76(132)85(20,21)101-59(115)42-91-71(127)80(10,11)104-67(123)54(41-45(3)4)98-74(130)83(16,17)103-66(122)53(33-36-58(90)114)95-62(118)47(7)92-72(128)81(12,13)102-63(119)48(8)93-73(129)82(14,15)105-69(125)56-31-29-39-110(56)78(134)87(24,25)100-49(9)112/h44-48,50-56,61,111H,28-43H2,1-27H3,(H2,89,113)(H2,90,114)(H,91,127)(H,92,128)(H,93,129)(H,94,120)(H,95,118)(H,96,121)(H,97,131)(H,98,130)(H,99,124)(H,100,112)(H,101,115)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,132)(H,116,117) |
| InChI Key | VGBLNYMWNHONFG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C88H150N22O25 |
| Molecular Weight | 1916.30 g/mol |
| Exact Mass | 1915.11424836 g/mol |
| Topological Polar Surface Area (TPSA) | 708.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -4.79 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 52 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5562 | 55.62% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6423 | 64.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9261 | 92.61% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8625 | 86.25% |
| CYP3A4 substrate | + | 0.7355 | 73.55% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7194 | 71.94% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.7386 | 73.86% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8859 | 88.59% |
| CYP2C8 inhibition | + | 0.6495 | 64.95% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6910 | 69.10% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | - | 0.5569 | 55.69% |
| Androgen receptor binding | + | 0.7651 | 76.51% |
| Thyroid receptor binding | + | 0.7619 | 76.19% |
| Glucocorticoid receptor binding | + | 0.8273 | 82.73% |
| Aromatase binding | + | 0.8099 | 80.99% |
| PPAR gamma | + | 0.7942 | 79.42% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6235 | 62.35% |
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% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.31% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.17% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.94% | 98.94% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.84% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.58% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.83% | 93.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.26% | 99.77% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.01% | 92.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.66% | 94.66% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 96.59% | 87.16% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.55% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.45% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.21% | 98.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.88% | 98.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.47% | 95.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.40% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.26% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.05% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.01% | 99.35% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.96% | 96.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.34% | 98.89% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.09% | 97.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.57% | 90.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.35% | 96.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.91% | 92.12% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.81% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.76% | 93.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.45% | 96.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.27% | 98.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.15% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.13% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.03% | 97.64% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.71% | 95.71% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.65% | 93.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.49% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.42% | 88.42% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.35% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.57% | 96.85% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.53% | 83.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.44% | 96.28% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 90.14% | 98.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.95% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.73% | 90.08% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 89.07% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.90% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.25% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.82% | 97.23% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.75% | 97.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.62% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.60% | 96.90% |
| CHEMBL3468 | P55210 | Caspase-7 | 87.46% | 95.68% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.27% | 97.06% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.86% | 94.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.79% | 98.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.30% | 97.29% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 85.64% | 98.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.54% | 97.50% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 85.04% | 93.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.93% | 100.00% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 84.91% | 81.29% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 84.90% | 99.17% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.86% | 96.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.75% | 96.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.62% | 89.63% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.51% | 92.80% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.20% | 97.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.05% | 86.67% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 83.88% | 97.29% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.73% | 98.46% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.23% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.21% | 98.75% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.00% | 97.86% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.61% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.24% | 94.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.09% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.56% | 89.50% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.46% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.38% | 83.10% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.35% | 99.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.35% | 95.50% |
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 | 139583423 |
| LOTUS | LTS0099717 |
| wikiData | Q75062312 |