(10,13-Dimethyl-2-methylidene-7,15-dioxo-9-propan-2-yl-4,16-dioxatetracyclo[11.3.0.01,5.06,10]hexadecan-12-yl) acetate
| Internal ID | 72dd5ef2-d6ad-4dae-8de3-25d7dd585c24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (10,13-dimethyl-2-methylidene-7,15-dioxo-9-propan-2-yl-4,16-dioxatetracyclo[11.3.0.01,5.06,10]hexadecan-12-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-11(2)14-7-15(24)18-19-22(12(3)10-26-19)21(6,9-17(25)28-22)16(27-13(4)23)8-20(14,18)5/h11,14,16,18-19H,3,7-10H2,1-2,4-6H3 |
| InChI Key | AEBQJOCVBDWEIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (10,13-Dimethyl-2-methylidene-7,15-dioxo-9-propan-2-yl-4,16-dioxatetracyclo[11.3.0.01,5.06,10]hexadecan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d5f4a70-8580-11ee-8263-9f35bc7680e8.jpg "2D Structure of (10,13-Dimethyl-2-methylidene-7,15-dioxo-9-propan-2-yl-4,16-dioxatetracyclo[11.3.0.01,5.06,10]hexadecan-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.6413 | 64.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8468 | 84.68% |
| P-glycoprotein inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein substrate | - | 0.6509 | 65.09% |
| CYP3A4 substrate | + | 0.6813 | 68.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.6947 | 69.47% |
| CYP2C9 inhibition | - | 0.7740 | 77.40% |
| CYP2C19 inhibition | - | 0.8052 | 80.52% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.6777 | 67.77% |
| CYP2C8 inhibition | - | 0.6598 | 65.98% |
| CYP inhibitory promiscuity | - | 0.9212 | 92.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.7744 | 77.44% |
| Skin irritation | - | 0.6534 | 65.34% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5179 | 51.79% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7063 | 70.63% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | + | 0.6580 | 65.80% |
| PPAR gamma | + | 0.5835 | 58.35% |
| Honey bee toxicity | - | 0.6881 | 68.81% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 95.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.78% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.32% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.81% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.43% | 97.25% |
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 | 162900774 |
| LOTUS | LTS0195957 |
| wikiData | Q103816032 |