(5,9-Diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate
| Internal ID | f6f758f0-be6d-4a79-ad20-5ff2b4b9d2d9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (5,9-diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H35NO9/c1-17(33)37-16-30(5)24-14-27(39-19(3)35)31(6)25(29(24,4)10-9-26(30)38-18(2)34)12-21-23(41-31)13-22(40-28(21)36)20-8-7-11-32-15-20/h7-8,11-13,15,24,26-27H,9-10,14,16H2,1-6H3 |
| InChI Key | CAIGEWOTKYYEDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H35NO9 |
| Molecular Weight | 565.60 g/mol |
| Exact Mass | 565.23118169 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5,9-Diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/186f9630-854e-11ee-8f13-d9204278e9aa.jpg "2D Structure of (5,9-Diacetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.7638 | 76.38% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8572 | 85.72% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.8669 | 86.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9961 | 99.61% |
| P-glycoprotein inhibitior | + | 0.8940 | 89.40% |
| P-glycoprotein substrate | + | 0.5452 | 54.52% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | + | 0.5091 | 50.91% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.7573 | 75.73% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.8769 | 87.69% |
| CYP inhibitory promiscuity | + | 0.7196 | 71.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5910 | 59.10% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8490 | 84.90% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8005 | 80.05% |
| Acute Oral Toxicity (c) | III | 0.4244 | 42.44% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.6242 | 62.42% |
| Glucocorticoid receptor binding | + | 0.8190 | 81.90% |
| Aromatase binding | + | 0.7195 | 71.95% |
| PPAR gamma | + | 0.7383 | 73.83% |
| Honey bee toxicity | - | 0.7556 | 75.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 98.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.46% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.29% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.03% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.96% | 97.53% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.69% | 88.84% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.57% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.33% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.79% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 84.29% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.92% | 88.42% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.39% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.04% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.34% | 81.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.33% | 97.28% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.26% | 97.50% |
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 | 74994987 |
| LOTUS | LTS0052899 |
| wikiData | Q103817195 |