N(1)Gly-Asn-Trp-His-Gly-Thr-Ser-Pro-Asp(1)-Trp-Phe-Phe-Asn-Tyr-Tyr-Trp-OH
| Internal ID | 115764ad-24f1-43e8-be0b-9a58ff55f371 |
| 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-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C103H115N23O24/c1-54(128)89-101(147)124-82(52-127)102(148)126-34-14-25-83(126)100(146)122-80(45-86(133)110-50-87(134)113-78(43-84(104)131)97(143)118-76(40-60-47-108-69-23-12-9-20-66(60)69)96(142)120-77(42-62-49-106-53-112-62)90(136)111-51-88(135)125-89)99(145)119-75(39-59-46-107-68-22-11-8-19-65(59)68)95(141)116-71(35-55-15-4-2-5-16-55)91(137)114-72(36-56-17-6-3-7-18-56)93(139)121-79(44-85(105)132)98(144)117-73(37-57-26-30-63(129)31-27-57)92(138)115-74(38-58-28-32-64(130)33-29-58)94(140)123-81(103(149)150)41-61-48-109-70-24-13-10-21-67(61)70/h2-13,15-24,26-33,46-49,53-54,71-83,89,107-109,127-130H,14,25,34-45,50-52H2,1H3,(H2,104,131)(H2,105,132)(H,106,112)(H,110,133)(H,111,136)(H,113,134)(H,114,137)(H,115,138)(H,116,141)(H,117,144)(H,118,143)(H,119,145)(H,120,142)(H,121,139)(H,122,146)(H,123,140)(H,124,147)(H,125,135)(H,149,150)/t54-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,89+/m1/s1 |
| InChI Key | RSSUBDDVAQNPLG-FRAOHGCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C103H115N23O24 |
| Molecular Weight | 2059.20 g/mol |
| Exact Mass | 2058.85188646 g/mol |
| Topological Polar Surface Area (TPSA) | 737.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -3.36 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8839 | 88.39% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5003 | 50.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9595 | 95.95% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8784 | 87.84% |
| CYP3A4 substrate | + | 0.7572 | 75.72% |
| 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 | + | 0.8259 | 82.59% |
| 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 | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7122 | 71.22% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5434 | 54.34% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6979 | 69.79% |
| Acute Oral Toxicity (c) | III | 0.5890 | 58.90% |
| Estrogen receptor binding | - | 0.5802 | 58.02% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.8262 | 82.62% |
| Glucocorticoid receptor binding | + | 0.8510 | 85.10% |
| Aromatase binding | + | 0.8235 | 82.35% |
| PPAR gamma | + | 0.7672 | 76.72% |
| Honey bee toxicity | - | 0.6512 | 65.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 99.96% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.73% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.64% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.54% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.04% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 98.87% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.70% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.46% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.88% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.14% | 96.31% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 95.81% | 95.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.92% | 97.23% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 92.49% | 99.09% |
| CHEMBL1801 | P00747 | Plasminogen | 92.49% | 92.44% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.22% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.13% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.03% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.02% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.34% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.41% | 82.38% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.59% | 90.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.58% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.33% | 94.66% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.73% | 99.15% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.41% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.37% | 96.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.21% | 99.18% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.06% | 92.97% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 87.40% | 87.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.02% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.97% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.84% | 97.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.63% | 83.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.26% | 93.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.02% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.98% | 95.38% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 85.85% | 97.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.12% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.74% | 95.50% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 84.43% | 96.69% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.38% | 92.12% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.22% | 96.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.69% | 91.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.46% | 95.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.57% | 94.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.45% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.14% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.39% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.12% | 85.83% |
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 | 16156344 |
| LOTUS | LTS0059006 |
| wikiData | Q105244856 |