5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid
| Internal ID | 6eedcac6-e828-4050-b4a9-cc547e0e611a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC |
| InChI | InChI=1S/C75H116N12O19/c1-8-45(5)22-18-16-14-12-10-11-13-15-17-19-25-60(91)78-53(35-38-61(92)93)67(97)79-52(23-20-40-76)66(96)82-57-43-49-28-32-51(33-29-49)106-75(105)64(46(6)9-2)85-70(100)56(42-48-26-30-50(89)31-27-48)83-68(98)54(34-37-59(77)90)80-72(102)58-24-21-41-87(58)74(104)63(44(3)4)84-69(99)55(36-39-62(94)95)81-73(103)65(47(7)88)86-71(57)101/h26-33,44-47,52-58,63-65,88-89H,8-25,34-43,76H2,1-7H3,(H2,77,90)(H,78,91)(H,79,97)(H,80,102)(H,81,103)(H,82,96)(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,92,93)(H,94,95) |
| InChI Key | NKPGDCUBFQWJBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H116N12O19 |
| Molecular Weight | 1489.80 g/mol |
| Exact Mass | 1488.84796952 g/mol |
| Topological Polar Surface Area (TPSA) | 493.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 37 |
| 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid |
| 5-((5-amino-1-((10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-((4-hydroxyphenyl)methyl)-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo(28.2.2.013,17)tetratriaconta-1(33),30(34),31-trien-28-yl)amino)-1-oxopentan-2-yl)amino)-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid |
| RefChem:183467 |
| 4-((4-Amino-1-((4-(butan-2-yl)-22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-(2-(C-hydroxycarbonimidoyl)ethyl)-25-(1-hydroxyethyl)-7-((4-hydroxyphenyl)methyl)-3,18-dioxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo(28.2.2.0,)tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl)-C-hydroxycarbonimidoyl)butyl)-C-hydroxycarbonimidoyl)-4-((1-hydroxy-14-methylhexadecylidene)amino)butanoate |
| 4-[(4-Amino-1-{[4-(butan-2-yl)-22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,18-dioxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0,]tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]-4-[(1-hydroxy-14-methylhexadecylidene)amino]butanoate |
| CHEBI:224294 |
![2D Structure of 5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/35b743c0-8591-11ee-8f4f-7d70c4d764ae.jpg "2D Structure of 5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(14-methylhexadecanoylamino)-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6101 | 61.01% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8836 | 88.36% |
| CYP3A4 substrate | + | 0.7452 | 74.52% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.7892 | 78.92% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | - | 0.9594 | 95.94% |
| CYP2C8 inhibition | + | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7176 | 71.76% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4851 | 48.51% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | + | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | + | 0.7590 | 75.90% |
| Aromatase binding | + | 0.7413 | 74.13% |
| PPAR gamma | + | 0.7597 | 75.97% |
| Honey bee toxicity | - | 0.6825 | 68.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.21% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.17% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.54% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.18% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.87% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.84% | 90.08% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.50% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.25% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.96% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.55% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.36% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.97% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.32% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.22% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.75% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.25% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.86% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.75% | 93.56% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.67% | 96.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.18% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.58% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.27% | 96.47% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 90.26% | 88.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.87% | 96.90% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.21% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.65% | 92.97% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.17% | 98.94% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.01% | 95.92% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.71% | 96.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.66% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.33% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.98% | 89.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.59% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.02% | 97.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.26% | 96.33% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.52% | 82.86% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.23% | 85.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.94% | 97.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.83% | 97.53% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 83.38% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.82% | 92.88% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.79% | 97.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.76% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.58% | 99.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.69% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.44% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.41% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.28% | 98.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.16% | 98.35% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.10% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589221 |
| LOTUS | LTS0273227 |
| wikiData | Q105180698 |