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-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
| Internal ID | ee3c0f81-2b04-4126-bef1-f563163671fd |
| 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-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96) |
| InChI Key | AAYWFUPQOIAEBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C90H166N22O21 |
| Molecular Weight | 1892.40 g/mol |
| Exact Mass | 1891.25979039 g/mol |
| Topological Polar Surface Area (TPSA) | 695.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | -2.48 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 59 |
| 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-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/c38f0690-7e87-11ee-bb16-2b465cf643d1.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-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5906 | 59.06% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4288 | 42.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8992 | 89.92% |
| CYP3A4 substrate | + | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | + | 0.6757 | 67.57% |
| CYP inhibitory promiscuity | - | 0.9947 | 99.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7009 | 70.09% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8224 | 82.24% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.9047 | 90.47% |
| Acute Oral Toxicity (c) | III | 0.6199 | 61.99% |
| Estrogen receptor binding | + | 0.5358 | 53.58% |
| Androgen receptor binding | + | 0.7224 | 72.24% |
| Thyroid receptor binding | + | 0.7208 | 72.08% |
| Glucocorticoid receptor binding | + | 0.7985 | 79.85% |
| Aromatase binding | + | 0.8009 | 80.09% |
| PPAR gamma | + | 0.7886 | 78.86% |
| Honey bee toxicity | - | 0.7047 | 70.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8552 | 85.52% |
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 | 100.00% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.78% | 93.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 99.48% | 98.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.63% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.20% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.97% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.93% | 96.47% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.13% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.03% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.01% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.60% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.58% | 98.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.03% | 89.63% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.76% | 96.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 94.45% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.65% | 92.88% |
| CHEMBL3776 | Q14790 | Caspase-8 | 93.51% | 97.06% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.46% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.97% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.61% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.38% | 96.90% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.26% | 96.85% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.05% | 94.66% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.26% | 95.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.26% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.25% | 93.18% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.94% | 95.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.55% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.64% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.16% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.05% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.83% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.14% | 95.71% |
| CHEMBL204 | P00734 | Thrombin | 87.03% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.85% | 89.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.79% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.63% | 96.67% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.29% | 97.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.82% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.52% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.96% | 95.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.80% | 96.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.08% | 93.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.79% | 90.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.54% | 96.37% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.58% | 94.33% |
| CHEMBL1801 | P00747 | Plasminogen | 80.36% | 92.44% |
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 | 162816191 |
| LOTUS | LTS0117032 |
| wikiData | Q103815964 |