N(1)Trp-His-Gly-Thr-Ala-Pro-Asp(2)-Trp-Phe-Phe-Asn-Tyr-Tyr-Trp-OH.N(2)Gly-DL-Asp(1)-NH2
| Internal ID | a46ddaed-317a-4221-9654-c63a3e1264b6 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,15S,26S,29S)-19-carbamoyl-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,21,24,28-nonaoxo-1,4,7,10,13,16,20,23,27-nonazabicyclo[27.3.0]dotriacontane-26-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(CC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)C(=O)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O |
| SMILES (Isomeric) | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)NCC(=O)NC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)C(=O)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O |
| InChI | InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-85(131)110-51-87(133)114-72(90(105)135)45-86(132)115-77(40-60-47-107-69-23-12-9-20-66(60)69)96(141)121-79(43-63-50-106-53-112-63)91(136)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-78(41-61-48-108-70-24-13-10-21-67(61)70)97(142)118-73(36-56-16-5-3-6-17-56)92(137)116-74(37-57-18-7-4-8-19-57)94(139)122-80(44-84(104)130)98(143)119-75(38-58-27-31-64(128)32-28-58)93(138)117-76(39-59-29-33-65(129)34-30-59)95(140)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,135)(H,106,112)(H,110,131)(H,111,136)(H,113,146)(H,114,133)(H,115,132)(H,116,137)(H,117,138)(H,118,142)(H,119,143)(H,120,144)(H,121,141)(H,122,139)(H,123,145)(H,124,140)(H,125,134)(H,148,149)/t54-,55+,72?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1 |
| InChI Key | GKJHBAGJUMHZCI-WOMVBXCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C103H115N23O23 |
| Molecular Weight | 2043.20 g/mol |
| Exact Mass | 2042.85697184 g/mol |
| Topological Polar Surface Area (TPSA) | 717.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -2.33 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 35 |
| L-Tryptophan, glycyl-L-asparaginyl-L-tryptophyl-L-histidylglycyl-L-threonyl-L-alanyl-L-prolyl-L-alpha-aspartyl-L-tryptophyl-L-phenylalanyl-L-phenylalanyl-L-asparaginyl-L-tyrosyl-L-tyrosyl-, cyclic (9-1)-peptide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7287 | 72.87% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5241 | 52.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9688 | 96.88% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8780 | 87.80% |
| CYP3A4 substrate | + | 0.7589 | 75.89% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | + | 0.8316 | 83.16% |
| CYP inhibitory promiscuity | - | 0.6599 | 65.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7260 | 72.60% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.5859 | 58.59% |
| Estrogen receptor binding | - | 0.5703 | 57.03% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.8213 | 82.13% |
| Glucocorticoid receptor binding | + | 0.8439 | 84.39% |
| Aromatase binding | + | 0.8235 | 82.35% |
| PPAR gamma | + | 0.7632 | 76.32% |
| Honey bee toxicity | - | 0.6414 | 64.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3846 | 38.46% |
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 | 99.95% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.74% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.37% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.33% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.98% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 98.74% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.14% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.58% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.54% | 91.81% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.43% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.90% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.84% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.02% | 95.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.91% | 88.42% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.83% | 97.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.98% | 99.15% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.34% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.08% | 97.14% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 89.94% | 95.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.62% | 98.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.39% | 99.18% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 88.04% | 99.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.94% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.82% | 90.65% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.36% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.99% | 94.66% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 86.46% | 99.52% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.39% | 92.29% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.04% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.03% | 91.71% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.99% | 85.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.65% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.25% | 93.03% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.12% | 97.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.97% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.82% | 95.50% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.16% | 91.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.98% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.60% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.52% | 82.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.20% | 100.00% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 83.03% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.90% | 98.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.44% | 82.69% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.40% | 95.56% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.18% | 96.69% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.15% | 92.12% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.05% | 82.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.03% | 96.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.62% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.58% | 90.17% |
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 | 16131113 |
| LOTUS | LTS0272324 |
| wikiData | Q105106978 |