[17-Hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-en-10-yl] 2-methylbutanoate
| Internal ID | 0780ae4b-1d7b-49b2-91ac-36f9daf0f3fb |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-en-10-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5C4(C3=O)C(=O)NC5O)COC)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5C4(C3=O)C(=O)NC5O)COC)C)C |
| InChI | InChI=1S/C26H33NO9/c1-6-11(2)21(31)35-13-9-24(3)12(7-8-14(24)28)16-17(13)25(4)15(10-34-5)36-22(32)18-20(30)27-23(33)26(18,25)19(16)29/h11-13,15,18,20,30H,6-10H2,1-5H3,(H,27,33) |
| InChI Key | LKNMHLJFHMISCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO9 |
| Molecular Weight | 503.50 g/mol |
| Exact Mass | 503.21553163 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [17-Hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-en-10-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b0c0c00-851f-11ee-adc8-737d8febeafc.jpg "2D Structure of [17-Hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-en-10-yl] 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6096 | 60.96% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7868 | 78.68% |
| P-glycoprotein inhibitior | + | 0.6643 | 66.43% |
| P-glycoprotein substrate | + | 0.5861 | 58.61% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.7890 | 78.90% |
| CYP2C9 inhibition | - | 0.8868 | 88.68% |
| CYP2C19 inhibition | - | 0.8940 | 89.40% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8353 | 83.53% |
| CYP2C8 inhibition | + | 0.5800 | 58.00% |
| CYP inhibitory promiscuity | - | 0.9068 | 90.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9231 | 92.31% |
| Skin irritation | - | 0.7008 | 70.08% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6134 | 61.34% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6110 | 61.10% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6970 | 69.70% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.6584 | 65.84% |
| Androgen receptor binding | + | 0.7222 | 72.22% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7317 | 73.17% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.7378 | 73.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9202 | 92.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.07% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.04% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.51% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.52% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.44% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.72% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162967244 |
| LOTUS | LTS0187407 |
| wikiData | Q104171034 |