2-Hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
| Internal ID | 19156ff0-4fa2-42c9-8ba1-5b9961d076d1 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione |
| SMILES (Canonical) | CC1CC(C(=O)C2=C3C4(CC(C(O3)C(C4C(=NO)CC1=O)O)C)OC2=O)C |
| SMILES (Isomeric) | CC1CC(C(=O)C2=C3C4(CC(C(O3)C(C4C(=NO)CC1=O)O)C)OC2=O)C |
| InChI | InChI=1S/C19H23NO7/c1-7-4-8(2)14(22)12-17-19(27-18(12)24)6-9(3)16(26-17)15(23)13(19)10(20-25)5-11(7)21/h7-9,13,15-16,23,25H,4-6H2,1-3H3 |
| InChI Key | FHTFDKWORXYZHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO7 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.14745207 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/1b6c2e50-7fc2-11ee-9267-03a750b5eb0d.jpg "2D Structure of 2-Hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | - | 0.5567 | 55.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5590 | 55.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6387 | 63.87% |
| P-glycoprotein inhibitior | - | 0.7375 | 73.75% |
| P-glycoprotein substrate | - | 0.6884 | 68.84% |
| CYP3A4 substrate | + | 0.6096 | 60.96% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.7323 | 73.23% |
| CYP2C9 inhibition | - | 0.7859 | 78.59% |
| CYP2C19 inhibition | - | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.7539 | 75.39% |
| CYP2C8 inhibition | - | 0.6418 | 64.18% |
| CYP inhibitory promiscuity | - | 0.8336 | 83.36% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4080 | 40.80% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8379 | 83.79% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6958 | 69.58% |
| skin sensitisation | - | 0.7994 | 79.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5587 | 55.87% |
| Acute Oral Toxicity (c) | III | 0.5314 | 53.14% |
| Estrogen receptor binding | + | 0.6497 | 64.97% |
| Androgen receptor binding | + | 0.6838 | 68.38% |
| Thyroid receptor binding | - | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.7741 | 77.41% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | - | 0.5370 | 53.70% |
| Honey bee toxicity | - | 0.7764 | 77.64% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 94.03% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.53% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.92% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.13% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.83% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73318628 |
| LOTUS | LTS0058874 |
| wikiData | Q103819016 |