[(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
| Internal ID | ae5eb01f-14be-4bd1-863f-2a486872e759 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12-7-6-9-22(5)19-17-15(13(2)20(24)27-22)8-10-21(4,26-14(3)23)18(17)16(11-12)25-19/h7,13,15-19H,6,8-11H2,1-5H3/b12-7-/t13-,15+,16+,17+,18+,19+,21-,22+/m1/s1 |
| InChI Key | QQZBIRHKOVCIIO-UZIURNBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/859276d0-84d2-11ee-85cb-4dcd2bbf0512.jpg "2D Structure of [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7227 | 72.27% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.8770 | 87.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.7879 | 78.79% |
| CYP2C9 inhibition | - | 0.8843 | 88.43% |
| CYP2C19 inhibition | - | 0.8599 | 85.99% |
| CYP2D6 inhibition | - | 0.9580 | 95.80% |
| CYP1A2 inhibition | + | 0.5210 | 52.10% |
| CYP2C8 inhibition | + | 0.5075 | 50.75% |
| CYP inhibitory promiscuity | - | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5226 | 52.26% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8575 | 85.75% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7801 | 78.01% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6184 | 61.84% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8694 | 86.94% |
| Acute Oral Toxicity (c) | III | 0.3730 | 37.30% |
| Estrogen receptor binding | + | 0.8978 | 89.78% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | + | 0.6892 | 68.92% |
| Glucocorticoid receptor binding | + | 0.7597 | 75.97% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.6158 | 61.58% |
| Honey bee toxicity | - | 0.7814 | 78.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.45% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.30% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.59% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.23% | 86.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.88% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.56% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 81.79% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.65% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.06% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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 | 10894119 |
| LOTUS | LTS0213768 |
| wikiData | Q105226150 |