Hypelcin A-II
| Internal ID | 46eab2a0-d0b5-4bcb-99e7-7a698634580d |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C88H151N23O24/c1-44(2)40-50(43-112)95-64(120)51(32-35-57(89)114)97-65(121)52(33-36-58(90)115)98-75(131)84(18,19)108-77(133)86(22,23)107-70(126)61(46(5)6)100-68(124)55-30-28-38-110(55)79(135)88(26,27)109-76(132)85(20,21)102-60(117)42-92-71(127)80(10,11)105-67(123)54(41-45(3)4)99-74(130)83(16,17)104-66(122)53(34-37-59(91)116)96-62(118)47(7)93-72(128)81(12,13)103-63(119)48(8)94-73(129)82(14,15)106-69(125)56-31-29-39-111(56)78(134)87(24,25)101-49(9)113/h44-48,50-56,61,112H,28-43H2,1-27H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,127)(H,93,128)(H,94,129)(H,95,120)(H,96,118)(H,97,121)(H,98,131)(H,99,130)(H,100,124)(H,101,113)(H,102,117)(H,103,119)(H,104,122)(H,105,123)(H,106,125)(H,107,126)(H,108,133)(H,109,132)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1 |
| InChI Key | RVTXOXZCDJNTMI-XCGJKZOMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C88H151N23O24 |
| Molecular Weight | 1915.30 g/mol |
| Exact Mass | 1914.13023278 g/mol |
| Topological Polar Surface Area (TPSA) | 714.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -5.39 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 52 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6144 | 61.44% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6374 | 63.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9574 | 95.74% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8694 | 86.94% |
| CYP3A4 substrate | + | 0.7335 | 73.35% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6116 | 61.16% |
| CYP2C9 inhibition | - | 0.9034 | 90.34% |
| CYP2C19 inhibition | - | 0.7625 | 76.25% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.9125 | 91.25% |
| CYP2C8 inhibition | + | 0.6226 | 62.26% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.8767 | 87.67% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6955 | 69.55% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | - | 0.5504 | 55.04% |
| Androgen receptor binding | + | 0.7642 | 76.42% |
| Thyroid receptor binding | + | 0.7576 | 75.76% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.8058 | 80.58% |
| PPAR gamma | + | 0.7979 | 79.79% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5424 | 54.24% |
| Fish aquatic toxicity | - | 0.7505 | 75.05% |
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 | 99.73% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.62% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.80% | 98.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.73% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.63% | 94.45% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.62% | 98.94% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.94% | 92.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.37% | 93.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.75% | 99.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.02% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.84% | 98.05% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.83% | 98.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.67% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 95.66% | 87.16% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.64% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.47% | 91.19% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.39% | 96.67% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.16% | 96.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.03% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.02% | 98.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.95% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.70% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.55% | 95.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.30% | 92.12% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.30% | 96.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.21% | 94.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.13% | 95.38% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.05% | 83.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.03% | 99.35% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.62% | 98.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.57% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.01% | 96.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.95% | 97.14% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.90% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.66% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.48% | 88.42% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.20% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.97% | 82.69% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 90.75% | 97.43% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.59% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.10% | 93.33% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.80% | 98.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.43% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.32% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.14% | 90.08% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.01% | 97.64% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 88.50% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.43% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.76% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.56% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.30% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.87% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.68% | 95.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.55% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.49% | 100.00% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 86.21% | 93.90% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.13% | 96.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.01% | 89.63% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.80% | 98.77% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 85.65% | 92.80% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.49% | 96.25% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.48% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.42% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.40% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.34% | 96.00% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 85.27% | 81.29% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.24% | 98.46% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.49% | 96.85% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.24% | 95.27% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.23% | 86.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.04% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.79% | 90.17% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 83.59% | 94.05% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.49% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.47% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.39% | 89.33% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.37% | 97.09% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.33% | 99.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.26% | 97.50% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 82.10% | 88.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.98% | 95.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.95% | 88.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.78% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.27% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.66% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.63% | 96.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.43% | 89.62% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.08% | 98.00% |
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 | 101290467 |
| LOTUS | LTS0271656 |
| wikiData | Q105246314 |