6-amino-N-[1-[[3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-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-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
| Internal ID | 3aa6a9e8-1076-4d33-b513-3d1e76b816a2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-amino-N-[1-[[3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-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-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95) |
| InChI Key | KEBYERZOFUUDMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C89H164N22O21 |
| Molecular Weight | 1878.40 g/mol |
| Exact Mass | 1877.24414033 g/mol |
| Topological Polar Surface Area (TPSA) | 695.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | -2.87 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 58 |
| There are no found synonyms. |
![2D Structure of 6-amino-N-[1-[[3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-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-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/7828ab20-872b-11ee-b9db-d9f43c83fa27.jpg "2D Structure of 6-amino-N-[1-[[3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-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-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7240 | 72.40% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4431 | 44.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8430 | 84.30% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9432 | 94.32% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.9044 | 90.44% |
| CYP3A4 substrate | + | 0.7143 | 71.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.9489 | 94.89% |
| CYP2C9 inhibition | - | 0.9209 | 92.09% |
| CYP2C19 inhibition | - | 0.9023 | 90.23% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.9093 | 90.93% |
| CYP2C8 inhibition | + | 0.6153 | 61.53% |
| CYP inhibitory promiscuity | - | 0.9958 | 99.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5942 | 59.42% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7022 | 70.22% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6269 | 62.69% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.9126 | 91.26% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.5444 | 54.44% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.7163 | 71.63% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | + | 0.7935 | 79.35% |
| PPAR gamma | + | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.7159 | 71.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8965 | 89.65% |
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 | 99.99% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.74% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.47% | 83.82% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 99.45% | 98.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.47% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.11% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.88% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.43% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.96% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.61% | 97.23% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.31% | 96.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 93.79% | 92.32% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.65% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.19% | 98.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.68% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.38% | 95.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.96% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.81% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.80% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.49% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.34% | 97.06% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.80% | 93.10% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.77% | 98.10% |
| CHEMBL1801 | P00747 | Plasminogen | 90.61% | 92.44% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.34% | 95.58% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.31% | 95.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 90.17% | 95.20% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.72% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.89% | 93.18% |
| CHEMBL3468 | P55210 | Caspase-7 | 88.07% | 95.68% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.74% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.32% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.77% | 91.38% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.47% | 96.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.29% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.62% | 90.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.77% | 97.29% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.66% | 96.85% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.60% | 99.35% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.92% | 97.56% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.84% | 96.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.78% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.79% | 85.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.27% | 90.93% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.24% | 96.28% |
| CHEMBL204 | P00734 | Thrombin | 80.75% | 96.01% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163092399 |
| LOTUS | LTS0018358 |
| wikiData | Q104170202 |