N(1)Gly-DL-Ser-DL-Gln-DL-Leu-DL-Val-DL-Tyr-DL-Arg-DL-Glu(1)-DL-Trp-DL-Val-Gly-DL-His-DL-Ser-DL-Asn-DL-Val-DL-xiIle-DL-Lys-Gly-DL-Pro-DL-Pro-OH
| Internal ID | db640eee-30f1-43f2-aed3-fb36d8240ffc |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 1-[1-[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[8-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C101H153N29O27/c1-11-54(10)83(98(154)119-61(21-14-15-33-102)84(140)112-46-79(139)129-35-17-23-72(129)99(155)130-36-18-24-73(130)100(156)157)128-97(153)82(53(8)9)127-92(148)69(41-75(104)135)122-94(150)71(48-132)124-89(145)68(40-57-43-107-49-113-57)114-78(138)45-111-95(151)80(51(4)5)125-91(147)67(39-56-42-109-60-20-13-12-19-59(56)60)121-87(143)64-30-32-76(136)110-44-77(137)115-70(47-131)93(149)118-63(29-31-74(103)134)86(142)120-65(37-50(2)3)90(146)126-81(52(6)7)96(152)123-66(38-55-25-27-58(133)28-26-55)88(144)116-62(85(141)117-64)22-16-34-108-101(105)106/h12-13,19-20,25-28,42-43,49-54,61-73,80-83,109,131-133H,11,14-18,21-24,29-41,44-48,102H2,1-10H3,(H2,103,134)(H2,104,135)(H,107,113)(H,110,136)(H,111,151)(H,112,140)(H,114,138)(H,115,137)(H,116,144)(H,117,141)(H,118,149)(H,119,154)(H,120,142)(H,121,143)(H,122,150)(H,123,152)(H,124,145)(H,125,147)(H,126,146)(H,127,148)(H,128,153)(H,156,157)(H4,105,106,108) |
| InChI Key | XDLJQDLRJZFDJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C101H153N29O27 |
| Molecular Weight | 2205.50 g/mol |
| Exact Mass | 2205.1524256 g/mol |
| Topological Polar Surface Area (TPSA) | 881.00 Ų |
| XlogP | -5.50 |
| Atomic LogP (AlogP) | -8.32 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 30 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4170 | 41.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7995 | 79.95% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8752 | 87.52% |
| CYP3A4 substrate | + | 0.7649 | 76.49% |
| CYP2C9 substrate | - | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.7113 | 71.13% |
| CYP2C9 inhibition | - | 0.8408 | 84.08% |
| CYP2C19 inhibition | - | 0.8170 | 81.70% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.8726 | 87.26% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7246 | 72.46% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8254 | 82.54% |
| Acute Oral Toxicity (c) | III | 0.5376 | 53.76% |
| Estrogen receptor binding | - | 0.5821 | 58.21% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.8222 | 82.22% |
| Glucocorticoid receptor binding | + | 0.8536 | 85.36% |
| Aromatase binding | + | 0.8256 | 82.56% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.6020 | 60.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8859 | 88.59% |
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 | 99.99% | 98.95% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.70% | 96.67% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.62% | 98.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.59% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.57% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.56% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.46% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 99.15% | 88.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.04% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.01% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.88% | 90.20% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.80% | 94.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.17% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.13% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.07% | 98.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.04% | 94.45% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 97.81% | 98.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.61% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.43% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.72% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.59% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 96.50% | 96.90% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 96.43% | 88.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.40% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.28% | 95.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.91% | 96.31% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 95.61% | 99.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.44% | 96.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.22% | 95.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.10% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 94.75% | 90.65% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 94.59% | 92.32% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.95% | 98.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.87% | 96.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.87% | 85.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.64% | 96.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.63% | 95.89% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 93.45% | 82.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.39% | 95.50% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.08% | 99.52% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.00% | 90.24% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 92.15% | 96.69% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 91.91% | 96.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.89% | 96.47% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.81% | 91.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.51% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.22% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.01% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.99% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.90% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.79% | 95.68% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 90.69% | 97.43% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.25% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.22% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.15% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.68% | 96.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.52% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.34% | 95.52% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 89.24% | 96.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.09% | 98.59% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.92% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.86% | 95.83% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.54% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 87.20% | 92.22% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.02% | 94.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 86.94% | 99.77% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.93% | 93.18% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 86.90% | 99.23% |
| CHEMBL1628481 | P35414 | Apelin receptor | 86.76% | 97.89% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 85.29% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.25% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.97% | 89.63% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 84.96% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.54% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.43% | 96.85% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.16% | 92.97% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.07% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.33% | 99.15% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.23% | 92.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.03% | 97.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.99% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.71% | 90.17% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.61% | 95.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.24% | 91.19% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.08% | 99.18% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.96% | 96.67% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.93% | 96.25% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.48% | 97.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.83% | 91.71% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.68% | 90.71% |
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 | 163062817 |
| LOTUS | LTS0059461 |
| wikiData | Q104200869 |