N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methyloctanamide
| Internal ID | 020cfa7f-6946-4b92-8c37-2a26e89235d5 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methyloctanamide |
| SMILES (Canonical) | CCC(C)CCC(CC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O)O |
| SMILES (Isomeric) | CCC(C)CCC(CC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O)O |
| InChI | InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81) |
| InChI Key | VXKUKGSGMZZTDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H98N16O14 |
| Molecular Weight | 1219.50 g/mol |
| Exact Mass | 1218.74484186 g/mol |
| Topological Polar Surface Area (TPSA) | 511.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -6.27 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 29 |
| N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methyloctanamide |
![2D Structure of N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methyloctanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3a4b2e30-832b-11ee-96dc-4732c5e413a4.jpg "2D Structure of N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-hydroxy-6-methyloctanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8054 | 80.54% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5618 | 56.18% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein substrate | + | 0.8778 | 87.78% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7325 | 73.25% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.9159 | 91.59% |
| CYP2C8 inhibition | + | 0.6721 | 67.21% |
| CYP inhibitory promiscuity | - | 0.9869 | 98.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7218 | 72.18% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8478 | 84.78% |
| Acute Oral Toxicity (c) | III | 0.7557 | 75.57% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | - | 0.6908 | 69.08% |
| Glucocorticoid receptor binding | + | 0.6526 | 65.26% |
| Aromatase binding | + | 0.7187 | 71.87% |
| PPAR gamma | + | 0.7524 | 75.24% |
| Honey bee toxicity | - | 0.7650 | 76.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6549 | 65.49% |
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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.08% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.89% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.84% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.80% | 98.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.61% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.43% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.79% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.36% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.33% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.63% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.43% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.77% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.17% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.57% | 98.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.35% | 90.93% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.76% | 90.20% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.19% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.80% | 90.71% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 87.06% | 88.10% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 85.24% | 93.85% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.63% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.50% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.33% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.31% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.75% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.63% | 98.75% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.22% | 96.06% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.63% | 96.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.19% | 94.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.02% | 93.56% |
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 | 75225361 |
| LOTUS | LTS0245557 |
| wikiData | Q105298551 |