N-[1-[[1-[[5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide
| Internal ID | 0ad62f25-1c08-4bf9-b4dd-da85dc4d9015 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78) |
| InChI Key | VIXXINFROOFGPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H82BrN9O17 |
| Molecular Weight | 1233.20 g/mol |
| Exact Mass | 1231.50120 g/mol |
| Topological Polar Surface Area (TPSA) | 392.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a2f1c9e0-8538-11ee-ae17-bb2f123efca4.jpg "2D Structure of N-[1-[[1-[[5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6598 | 65.98% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4662 | 46.62% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8719 | 87.19% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | + | 0.8880 | 88.80% |
| CYP3A4 substrate | + | 0.7470 | 74.70% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.8354 | 83.54% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.8902 | 89.02% |
| CYP2C8 inhibition | + | 0.7975 | 79.75% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5692 | 56.92% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7815 | 78.15% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6879 | 68.79% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5965 | 59.65% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7939 | 79.39% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.7067 | 70.67% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.8094 | 80.94% |
| Honey bee toxicity | - | 0.6606 | 66.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8476 | 84.76% |
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 | 99.95% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.88% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.07% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.28% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.10% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.63% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.82% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.30% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.79% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.64% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.38% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.37% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.83% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.54% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.13% | 90.93% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.95% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.42% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.92% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 92.73% | 95.34% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.32% | 99.35% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.50% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.49% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.14% | 96.90% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 91.08% | 97.29% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.88% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.81% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.74% | 97.14% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 90.57% | 93.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.78% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.64% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.54% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.51% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.02% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.77% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.55% | 96.37% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.35% | 96.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.03% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.51% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.69% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.87% | 88.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.06% | 98.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.78% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.86% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.83% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.38% | 97.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.90% | 92.29% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.57% | 97.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.55% | 85.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.52% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.50% | 91.24% |
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 | 73237108 |
| LOTUS | LTS0027424 |
| wikiData | Q104199479 |