(5-Hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl) acetate
| Internal ID | 2869244a-dba0-4f4d-b9bf-3c0e70119f7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-12(2)15-7-8-20(5,26-14(4)23)18-16-11-13(3)22(24)10-9-21(6,27-22)19(25-16)17(15)18/h12,15-19,24H,3,7-11H2,1-2,4-6H3 |
| InChI Key | KKHDVLLKJKRJGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5-Hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1fb29c40-858e-11ee-a1ca-df4af38d28bb.jpg "2D Structure of (5-Hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5651 | 56.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7542 | 75.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | - | 0.3296 | 32.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein inhibitior | - | 0.5483 | 54.83% |
| P-glycoprotein substrate | - | 0.6852 | 68.52% |
| CYP3A4 substrate | + | 0.6556 | 65.56% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6217 | 62.17% |
| CYP2C9 inhibition | - | 0.6974 | 69.74% |
| CYP2C19 inhibition | - | 0.6921 | 69.21% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.5652 | 56.52% |
| CYP2C8 inhibition | - | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.9157 | 91.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5331 | 53.31% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | + | 0.5877 | 58.77% |
| Skin corrosion | - | 0.9140 | 91.40% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4754 | 47.54% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5318 | 53.18% |
| skin sensitisation | - | 0.7754 | 77.54% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.3509 | 35.09% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.6037 | 60.37% |
| Thyroid receptor binding | + | 0.7437 | 74.37% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.8133 | 81.33% |
| PPAR gamma | + | 0.5500 | 55.00% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 96.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.07% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.96% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.51% | 95.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.21% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.21% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75215539 |
| LOTUS | LTS0225774 |
| wikiData | Q105142201 |