10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone
| Internal ID | 9d1e7952-7aa1-4c12-ad4c-28a69369b98a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 10,17-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25NO8/c1-19-6-9(23)13-12(8(19)4-5-10(19)24)15(25)21-14(16(26)22-18(21)28)17(27)30-11(7-29-3)20(13,21)2/h8-9,11,14,16,23,26H,4-7H2,1-3H3,(H,22,28) |
| InChI Key | IHCIOJOFOVCRKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO8 |
| Molecular Weight | 419.40 g/mol |
| Exact Mass | 419.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/7f4ee0d0-8654-11ee-bcab-0da81243ab81.jpg "2D Structure of 10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14-oxa-18-azapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | - | 0.6491 | 64.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | - | 0.7464 | 74.64% |
| P-glycoprotein inhibitior | - | 0.7009 | 70.09% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.9271 | 92.71% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.8462 | 84.62% |
| CYP2C8 inhibition | + | 0.4655 | 46.55% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4967 | 49.67% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.6913 | 69.13% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6240 | 62.40% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7126 | 71.26% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5749 | 57.49% |
| Acute Oral Toxicity (c) | III | 0.5392 | 53.92% |
| Estrogen receptor binding | + | 0.5724 | 57.24% |
| Androgen receptor binding | + | 0.6929 | 69.29% |
| Thyroid receptor binding | - | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | + | 0.5698 | 56.98% |
| PPAR gamma | - | 0.4851 | 48.51% |
| Honey bee toxicity | - | 0.7092 | 70.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8472 | 84.72% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.80% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.54% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.53% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.96% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.94% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
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 | 163064237 |
| LOTUS | LTS0037144 |
| wikiData | Q104168791 |