(10-Hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl) acetate
| Internal ID | 0609fa2d-0795-4952-8296-78e230c9c05c |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (10-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl) acetate |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CC3CCC(C(CC1O)OC(=O)C)(OC(=O)C3=C)C)C |
| SMILES (Isomeric) | CC1=CCCC2(C(O2)CC3CCC(C(CC1O)OC(=O)C)(OC(=O)C3=C)C)C |
| InChI | InChI=1S/C22H32O6/c1-13-7-6-9-21(4)19(27-21)11-16-8-10-22(5,28-20(25)14(16)2)18(12-17(13)24)26-15(3)23/h7,16-19,24H,2,6,8-12H2,1,3-5H3 |
| InChI Key | QXDYJWCVEXJQGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10-Hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee36a6b0-85d0-11ee-a49b-0f18b61a440f.jpg "2D Structure of (10-Hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9463 | 94.63% |
| Caco-2 | + | 0.5637 | 56.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5896 | 58.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | + | 0.5849 | 58.49% |
| P-glycoprotein substrate | - | 0.6589 | 65.89% |
| CYP3A4 substrate | + | 0.6817 | 68.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.5496 | 54.96% |
| CYP2C9 inhibition | - | 0.7686 | 76.86% |
| CYP2C19 inhibition | - | 0.7783 | 77.83% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | + | 0.5461 | 54.61% |
| CYP2C8 inhibition | + | 0.5700 | 57.00% |
| CYP inhibitory promiscuity | - | 0.9822 | 98.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8754 | 87.54% |
| Skin irritation | + | 0.5154 | 51.54% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6611 | 66.11% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7671 | 76.71% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8045 | 80.45% |
| Acute Oral Toxicity (c) | III | 0.4835 | 48.35% |
| Estrogen receptor binding | + | 0.8758 | 87.58% |
| Androgen receptor binding | + | 0.5703 | 57.03% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.8514 | 85.14% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.6186 | 61.86% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 96.55% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.20% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.44% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.93% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.90% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.88% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.02% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.00% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.13% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 94.00% |
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 | 162929697 |
| LOTUS | LTS0004669 |
| wikiData | Q105229550 |