3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
| Internal ID | d8942ac4-8b21-43e1-856e-929790f5e845 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)C(C)C)CCC(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)C(C)C)CCC(=O)O |
| InChI | InChI=1S/C53H93N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-23-36-29-42(61)54-37(24-25-43(62)63)47(66)59-45(34(8)9)51(70)56-39(27-32(4)5)50(69)60-46(35(10)11)52(71)57-40(30-44(64)65)49(68)55-38(26-31(2)3)48(67)58-41(28-33(6)7)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H,54,61)(H,55,68)(H,56,70)(H,57,71)(H,58,67)(H,59,66)(H,60,69)(H,62,63)(H,64,65)/t36-,37+,38+,39+,40+,41+,45+,46+/m1/s1 |
| InChI Key | FQASSPLXNPVMIT-XOOSUAOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H93N7O13 |
| Molecular Weight | 1036.30 g/mol |
| Exact Mass | 1035.68313605 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/34e50cd0-86ef-11ee-b4ad-d712e76f73ef.jpg "2D Structure of 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5808 | 58.08% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.7239 | 72.39% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.8966 | 89.66% |
| P-glycoprotein inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein substrate | + | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9198 | 91.98% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4345 | 43.45% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | - | 0.4882 | 48.82% |
| Glucocorticoid receptor binding | + | 0.6409 | 64.09% |
| Aromatase binding | + | 0.6741 | 67.41% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6160 | 61.60% |
| Fish aquatic toxicity | + | 0.7118 | 71.18% |
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 | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.41% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.18% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.93% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.43% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.31% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.42% | 98.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.89% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.66% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.83% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.74% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.86% | 82.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.57% | 97.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.40% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.64% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.40% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.45% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.42% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.42% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.93% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.87% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.07% | 92.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.63% | 94.64% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.17% | 98.57% |
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 | 72945485 |
| LOTUS | LTS0162243 |
| wikiData | Q105105433 |