Hypelcin B-V
| Internal ID | cf12bddf-688a-4b7d-a4b3-44eb9fb1cf98 |
| 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-methylpropanoyl]amino]-5-[[5-amino-1-[(1-hydroxy-3-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(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)(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) | CCC(C)C(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)(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/C89H152N22O25/c1-29-47(6)54(44-112)95-63(120)50(34-37-57(90)114)94-64(121)51(36-39-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(46(4)5)99-67(124)55-32-30-40-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)53(42-45(2)3)98-72(129)82(13,14)103-65(122)52(35-38-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-33-31-41-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,121)(H,95,120)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118) |
| InChI Key | QGUHRNOJGDNPNL-UHFFFAOYSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6913 | 69.13% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7124 | 71.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8484 | 84.84% |
| CYP3A4 substrate | + | 0.7336 | 73.36% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.6760 | 67.60% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.7574 | 75.74% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | + | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.8901 | 89.01% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7060 | 70.60% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8697 | 86.97% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.6568 | 65.68% |
| Estrogen receptor binding | - | 0.5756 | 57.56% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.7667 | 76.67% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | + | 0.8135 | 81.35% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.7527 | 75.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3676 | 36.76% |
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 | 99.88% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.37% | 94.45% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.22% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.20% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.45% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.27% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.89% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.52% | 98.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.93% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.69% | 96.47% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.55% | 96.85% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 96.42% | 87.16% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.28% | 92.38% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 96.22% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.19% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.18% | 99.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.84% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.40% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.17% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.08% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.70% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.67% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.50% | 95.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.81% | 96.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.71% | 97.50% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 93.35% | 97.43% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.25% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.96% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.78% | 98.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.73% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.50% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.38% | 89.63% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.33% | 96.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.30% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.00% | 98.05% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.87% | 96.67% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.83% | 93.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.71% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.52% | 96.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.31% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.25% | 99.17% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 90.24% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.23% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.22% | 97.29% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 89.68% | 83.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.17% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.08% | 95.71% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.43% | 98.77% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.42% | 97.06% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.27% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.14% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.56% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.33% | 95.68% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.21% | 98.46% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.03% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.00% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.95% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.94% | 92.86% |
| CHEMBL2334 | P42574 | Caspase-3 | 85.83% | 98.25% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.71% | 96.28% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 85.69% | 93.90% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.68% | 96.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 85.32% | 98.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.12% | 96.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.85% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.69% | 96.90% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.68% | 97.86% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 83.61% | 94.05% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 83.52% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.02% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.00% | 97.47% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.83% | 82.38% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.54% | 99.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.33% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.31% | 90.08% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 82.17% | 82.05% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.13% | 95.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.72% | 95.36% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.69% | 96.67% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.51% | 95.52% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.49% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.48% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.45% | 97.23% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.65% | 94.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 80.32% | 98.33% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.30% | 81.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.03% | 94.50% |
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 | 139584913 |
| LOTUS | LTS0213785 |
| wikiData | Q77377965 |