(3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-15-[(2S)-butan-2-yl]-12-[(2R)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
| Internal ID | 34504f5d-1c88-4dce-bef1-43d2d8672392 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-15-[(2S)-butan-2-yl]-12-[(2R)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H80N10O11/c1-8-25(3)34-39(60)52-35(26(4)9-2)40(61)54-36(28(6)55)41(62)50-31(21-22-32(45)57)38(59)49-27(5)43(64)65-29(7)37(42(63)53-34)51-33(58)24-30(56)20-18-16-14-12-10-11-13-15-17-19-23-48-44(46)47/h25-31,34-37,55-56H,8-24H2,1-7H3,(H2,45,57)(H,49,59)(H,50,62)(H,51,58)(H,52,60)(H,53,63)(H,54,61)(H4,46,47,48)/t25-,26+,27+,28+,29+,30+,31+,34+,35-,36+,37-/m0/s1 |
| InChI Key | VUFIBOZCWRWBJY-BHDDMHHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H80N10O11 |
| Molecular Weight | 925.20 g/mol |
| Exact Mass | 924.60080341 g/mol |
| Topological Polar Surface Area (TPSA) | 349.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-15-[(2S)-butan-2-yl]-12-[(2R)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/unk-thr1-d-aile-aile-d-athr-d-gln-d-ala-1.jpg "2D Structure of (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-15-[(2S)-butan-2-yl]-12-[(2R)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6417 | 64.17% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5719 | 57.19% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein substrate | + | 0.8395 | 83.95% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.8912 | 89.12% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.9038 | 90.38% |
| CYP2C8 inhibition | + | 0.4932 | 49.32% |
| CYP inhibitory promiscuity | - | 0.9958 | 99.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8999 | 89.99% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4403 | 44.03% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6799 | 67.99% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.8068 | 80.68% |
| Androgen receptor binding | + | 0.6443 | 64.43% |
| Thyroid receptor binding | + | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | + | 0.6083 | 60.83% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5476 | 54.76% |
| Fish aquatic toxicity | - | 0.6240 | 62.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.81% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.18% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.75% | 98.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.33% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.09% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.67% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.39% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.02% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.99% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.16% | 97.25% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.45% | 96.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.67% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.65% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.57% | 92.88% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.49% | 89.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.98% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.26% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.71% | 99.35% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.42% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.98% | 95.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.62% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.61% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.57% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.54% | 95.92% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.32% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189432 |
| LOTUS | LTS0253861 |
| wikiData | Q105297182 |