3-[9-Butan-2-yl-6-(1,2-dihydroxyethyl)-39-hydroxy-3,31-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
| Internal ID | d14d07c2-aa91-416a-a2bd-3dcb5c01b2b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[9-butan-2-yl-6-(1,2-dihydroxyethyl)-39-hydroxy-3,31-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide |
| SMILES (Canonical) | CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(C)C)O)C(C)O)C(CO)O)C(C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C |
| SMILES (Isomeric) | CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(C)C)O)C(C)O)C(CO)O)C(C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C |
| InChI | InChI=1S/C63H111N13O20/c1-16-18-19-20-36-24-43(83)69-44(29(5)6)56(89)74-48(51(84)30(7)8)59(92)65-33(12)53(86)73-49(52(85)31(9)10)60(93)67-38(21-22-42(64)82)62(95)75(15)50(32(11)17-2)61(94)72-47(41(81)27-77)58(91)71-46(35(14)79)63(96)76-26-37(80)25-40(76)55(88)68-39(23-28(3)4)54(87)70-45(34(13)78)57(90)66-36/h28-41,44-52,77-81,84-85H,16-27H2,1-15H3,(H2,64,82)(H,65,92)(H,66,90)(H,67,93)(H,68,88)(H,69,83)(H,70,87)(H,71,91)(H,72,94)(H,73,86)(H,74,89) |
| InChI Key | IEELHQHOEPWJSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H111N13O20 |
| Molecular Weight | 1370.60 g/mol |
| Exact Mass | 1369.80683298 g/mol |
| Topological Polar Surface Area (TPSA) | 516.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -5.21 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 3-[9-Butan-2-yl-6-(1,2-dihydroxyethyl)-39-hydroxy-3,31-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/179d4130-85e7-11ee-99d4-4bbc22eb3571.jpg "2D Structure of 3-[9-Butan-2-yl-6-(1,2-dihydroxyethyl)-39-hydroxy-3,31-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6638 | 66.38% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5405 | 54.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8056 | 80.56% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.8849 | 88.49% |
| CYP3A4 substrate | + | 0.7305 | 73.05% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.9336 | 93.36% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.9397 | 93.97% |
| CYP2C8 inhibition | + | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.9961 | 99.61% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9001 | 90.01% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6604 | 66.04% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5088 | 50.88% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7446 | 74.46% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | + | 0.7139 | 71.39% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.5923 | 59.23% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | + | 0.7142 | 71.42% |
| PPAR gamma | + | 0.7885 | 78.85% |
| Honey bee toxicity | - | 0.7175 | 71.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5834 | 58.34% |
| Fish aquatic toxicity | - | 0.7373 | 73.73% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.28% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.85% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.31% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.64% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.16% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.74% | 98.57% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.54% | 91.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.53% | 82.69% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.49% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.04% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.97% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.91% | 97.64% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 92.57% | 97.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.29% | 90.71% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.22% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.96% | 95.51% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.94% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.73% | 82.38% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 91.53% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.95% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.44% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.31% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.56% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.54% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.77% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.53% | 96.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.16% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.41% | 93.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.74% | 94.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.26% | 92.32% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.03% | 80.33% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.00% | 94.55% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.99% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.96% | 98.46% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.85% | 94.66% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.61% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.57% | 97.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.49% | 96.90% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.33% | 94.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.44% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.86% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.53% | 96.95% |
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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| PubChem | 85299175 |
| LOTUS | LTS0162659 |
| wikiData | Q105111727 |