N(1)Gly-Asn-Trp-His-Gly-Thr-Ser-Pro-Asp(1)-Trp-Phe-Phe-Asn-Tyr-Tyr-Trp(7-OH)-OH
| Internal ID | 741e1863-ecf9-4f10-8db4-d808a9ed0c3a |
| 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,18S,25S,28S)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-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-(7-hydroxy-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C103H115N23O25/c1-53(128)88-101(148)124-80(51-127)102(149)126-33-13-23-81(126)100(147)122-78(44-85(134)109-49-86(135)113-76(42-83(104)132)97(144)118-74(39-59-46-108-68-22-11-9-19-65(59)68)96(143)120-75(41-61-48-106-52-112-61)90(137)111-50-87(136)125-88)99(146)119-73(38-58-45-107-67-21-10-8-18-64(58)67)95(142)116-69(34-54-14-4-2-5-15-54)91(138)114-70(35-55-16-6-3-7-17-55)93(140)121-77(43-84(105)133)98(145)117-71(36-56-25-29-62(129)30-26-56)92(139)115-72(37-57-27-31-63(130)32-28-57)94(141)123-79(103(150)151)40-60-47-110-89-66(60)20-12-24-82(89)131/h2-12,14-22,24-32,45-48,52-53,69-81,88,107-108,110,127-131H,13,23,33-44,49-51H2,1H3,(H2,104,132)(H2,105,133)(H,106,112)(H,109,134)(H,111,137)(H,113,135)(H,114,138)(H,115,139)(H,116,142)(H,117,145)(H,118,144)(H,119,146)(H,120,143)(H,121,140)(H,122,147)(H,123,141)(H,124,148)(H,125,136)(H,150,151)/t53-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,88+/m1/s1 |
| InChI Key | JHNVFWSVMMAWSD-XOFJABBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C103H115N23O25 |
| Molecular Weight | 2075.20 g/mol |
| Exact Mass | 2074.84680108 g/mol |
| Topological Polar Surface Area (TPSA) | 757.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -3.65 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 27 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8839 | 88.39% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5003 | 50.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8788 | 87.88% |
| CYP3A4 substrate | + | 0.7616 | 76.16% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8783 | 87.83% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.8834 | 88.34% |
| CYP2C8 inhibition | + | 0.8418 | 84.18% |
| CYP inhibitory promiscuity | - | 0.6992 | 69.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7119 | 71.19% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5559 | 55.59% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7593 | 75.93% |
| Acute Oral Toxicity (c) | III | 0.5890 | 58.90% |
| Estrogen receptor binding | - | 0.5867 | 58.67% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.8250 | 82.50% |
| Glucocorticoid receptor binding | + | 0.8498 | 84.98% |
| Aromatase binding | + | 0.8225 | 82.25% |
| PPAR gamma | + | 0.7672 | 76.72% |
| Honey bee toxicity | - | 0.6392 | 63.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.4864 | 48.64% |
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 | 99.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.82% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.73% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.49% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 99.08% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.02% | 90.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.53% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 97.78% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 96.94% | 95.42% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.88% | 97.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.68% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.17% | 96.61% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.85% | 96.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.16% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.17% | 97.14% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 93.11% | 99.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.36% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.03% | 99.23% |
| CHEMBL1801 | P00747 | Plasminogen | 91.09% | 92.44% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.93% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.81% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.55% | 99.15% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 90.49% | 96.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.41% | 96.90% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.87% | 88.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.79% | 93.03% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.49% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.33% | 90.65% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.79% | 92.97% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.75% | 95.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.72% | 83.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.71% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.50% | 96.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.33% | 97.33% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 86.70% | 97.43% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.34% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.27% | 98.59% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 85.43% | 87.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.87% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.62% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.55% | 94.66% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.49% | 91.71% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.03% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.10% | 92.12% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.07% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.76% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.59% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.58% | 85.83% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.22% | 98.24% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.18% | 82.86% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.03% | 92.29% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.54% | 94.64% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.46% | 82.50% |
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.
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| There are no matching plants. |
| PubChem | 16138369 |
| LOTUS | LTS0230014 |
| wikiData | Q105128121 |