6-Amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid
| Internal ID | 10946089-f3f2-470c-90c6-20d3f6a42ea0 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO)O |
| InChI | InChI=1S/C91H170N22O22/c1-22-54(18)71(111-82(126)66(42-50(10)11)107-79(123)63(39-47(4)5)103-74(118)55(19)98-78(122)62(38-46(2)3)108-85(129)69(117)45-114)87(131)100-60(33-29-37-97-91(95)96)77(121)104-64(40-48(6)7)80(124)106-65(41-49(8)9)81(125)110-70(53(16)17)86(130)99-59(31-24-27-35-93)76(120)105-67(43-51(12)13)83(127)113-73(57(21)116)89(133)109-68(44-52(14)15)84(128)112-72(56(20)115)88(132)101-58(30-23-26-34-92)75(119)102-61(90(134)135)32-25-28-36-94/h46-73,114-117H,22-45,92-94H2,1-21H3,(H,98,122)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,124)(H,107,123)(H,108,129)(H,109,133)(H,110,125)(H,111,126)(H,112,128)(H,113,127)(H,134,135)(H4,95,96,97) |
| InChI Key | ADWNNLGWJIZCSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C91H170N22O22 |
| Molecular Weight | 1924.50 g/mol |
| Exact Mass | 1923.28600514 g/mol |
| Topological Polar Surface Area (TPSA) | 726.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -2.57 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 69 |
| There are no found synonyms. |
![2D Structure of 6-Amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7c50f520-8146-11ee-ae10-73b8bb8370e0.jpg "2D Structure of 6-Amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5790 | 57.90% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6647 | 66.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9329 | 93.29% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | + | 0.8372 | 83.72% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.8652 | 86.52% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.7935 | 79.35% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6991 | 69.91% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8243 | 82.43% |
| Acute Oral Toxicity (c) | III | 0.6578 | 65.78% |
| Estrogen receptor binding | + | 0.5655 | 56.55% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.6765 | 67.65% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8225 | 82.25% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.84% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.69% | 93.56% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.69% | 98.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.73% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 97.23% | 97.06% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.68% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.51% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.15% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.34% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.80% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.60% | 87.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.53% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.14% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.79% | 97.23% |
| CHEMBL3308 | P55212 | Caspase-6 | 93.73% | 97.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.60% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.60% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.85% | 96.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.70% | 88.42% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.47% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.14% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.20% | 98.89% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.76% | 92.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.99% | 90.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.90% | 97.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.75% | 95.58% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.21% | 93.67% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.65% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.43% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.24% | 95.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.98% | 93.18% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.00% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.00% | 90.20% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.74% | 92.32% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.17% | 95.71% |
| CHEMBL204 | P00734 | Thrombin | 83.62% | 96.01% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.58% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.67% | 92.88% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.25% | 95.52% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.19% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.53% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.48% | 89.63% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 80.84% | 98.33% |
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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| PubChem | 162816187 |
| LOTUS | LTS0210278 |
| wikiData | Q103816025 |