6-Amino-2-[[9-(4-aminobutyl)-15-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoylamino]propanoylamino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid
| Internal ID | ae8fddb0-2f09-4572-90a8-e5ca517720a6 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 6-amino-2-[[9-(4-aminobutyl)-15-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoylamino]propanoylamino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C91H156N22O21S2/c1-20-49(14)69(111-89(131)73(53(18)24-5)112-85(127)68(48(12)13)106-65(114)41-95-83(125)67(47(10)11)108-80(122)61-43-135-39-35-55(94)75(117)99-57(26-7)90(132)113-38-31-34-64(113)82(124)102-60(40-46(8)9)78(120)104-61)84(126)96-42-66(115)107-70(50(15)21-2)86(128)98-56(25-6)76(118)97-54(19)74(116)103-63-45-136-44-62(79(121)101-59(91(133)134)33-28-30-37-93)105-88(130)72(52(17)23-4)109-77(119)58(32-27-29-36-92)100-87(129)71(51(16)22-3)110-81(63)123/h25-26,46-55,58-64,67-73H,20-24,27-45,92-94H2,1-19H3,(H,95,125)(H,96,126)(H,97,118)(H,98,128)(H,99,117)(H,100,129)(H,101,121)(H,102,124)(H,103,116)(H,104,120)(H,105,130)(H,106,114)(H,107,115)(H,108,122)(H,109,119)(H,110,123)(H,111,131)(H,112,127)(H,133,134) |
| InChI Key | AKRQNFQWNNRMHG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C91H156N22O21S2 |
| Molecular Weight | 1958.50 g/mol |
| Exact Mass | 1957.12568242 g/mol |
| Topological Polar Surface Area (TPSA) | 710.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | -1.80 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 45 |
| There are no found synonyms. |
![2D Structure of 6-Amino-2-[[9-(4-aminobutyl)-15-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoylamino]propanoylamino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8914abd0-84c4-11ee-944b-a1235825abbf.jpg "2D Structure of 6-Amino-2-[[9-(4-aminobutyl)-15-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoylamino]propanoylamino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6777 | 67.77% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5540 | 55.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8715 | 87.15% |
| CYP3A4 substrate | + | 0.7513 | 75.13% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.8255 | 82.55% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.8741 | 87.41% |
| CYP2C8 inhibition | + | 0.8221 | 82.21% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7078 | 70.78% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6730 | 67.30% |
| Acute Oral Toxicity (c) | III | 0.5930 | 59.30% |
| Estrogen receptor binding | + | 0.5375 | 53.75% |
| Androgen receptor binding | + | 0.7639 | 76.39% |
| Thyroid receptor binding | + | 0.7176 | 71.76% |
| Glucocorticoid receptor binding | + | 0.7928 | 79.28% |
| Aromatase binding | + | 0.7994 | 79.94% |
| PPAR gamma | + | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.6499 | 64.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7309 | 73.09% |
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 | 99.94% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.55% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.63% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.50% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.76% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.54% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.45% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.19% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.18% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.97% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.87% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.74% | 94.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.38% | 98.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.30% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.25% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.15% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.97% | 97.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.80% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.65% | 96.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.51% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.12% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.59% | 95.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.48% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.42% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.37% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.17% | 96.90% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.16% | 98.24% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.12% | 98.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.10% | 95.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.32% | 88.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.02% | 89.63% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.95% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.80% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.19% | 93.03% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.13% | 96.85% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.85% | 90.24% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 90.78% | 96.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.46% | 92.32% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.78% | 97.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.42% | 88.33% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.42% | 89.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.19% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.98% | 98.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.93% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.03% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.99% | 89.50% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 85.81% | 96.21% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.70% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.11% | 97.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.03% | 97.64% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.60% | 94.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.53% | 95.36% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.43% | 97.29% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.34% | 97.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.19% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.08% | 96.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.81% | 93.10% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.42% | 97.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.85% | 96.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.78% | 95.58% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.21% | 97.06% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.82% | 96.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.49% | 96.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.45% | 85.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.26% | 89.34% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.09% | 95.62% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.77% | 80.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.02% | 82.69% |
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 | 162862632 |
| LOTUS | LTS0154752 |
| wikiData | Q105096043 |