[1-Hydroxy-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-yl] acetate
| Internal ID | 280e66a0-ea93-4b8c-a04b-49dde42e858d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [1-hydroxy-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-15(2)9-7-11-17(4)20-14-21-19(24(27-6)29-23(21)26)12-8-10-16(3)13-22(20)28-18(5)25/h9-10,12,17,20-24,26H,7-8,11,13-14H2,1-6H3 |
| InChI Key | FNOVSUOFOPPUTH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1-Hydroxy-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a3658bb0-855f-11ee-8de3-6b0109a33b33.jpg "2D Structure of [1-Hydroxy-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7094 | 70.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.8604 | 86.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8123 | 81.23% |
| P-glycoprotein inhibitior | + | 0.6447 | 64.47% |
| P-glycoprotein substrate | - | 0.5579 | 55.79% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7105 | 71.05% |
| CYP2C19 inhibition | - | 0.7612 | 76.12% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | + | 0.5419 | 54.19% |
| CYP2C8 inhibition | - | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.8662 | 86.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6878 | 68.78% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7993 | 79.93% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7041 | 70.41% |
| Acute Oral Toxicity (c) | III | 0.3384 | 33.84% |
| Estrogen receptor binding | + | 0.5907 | 59.07% |
| Androgen receptor binding | - | 0.4853 | 48.53% |
| Thyroid receptor binding | - | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | + | 0.6734 | 67.34% |
| Aromatase binding | - | 0.6292 | 62.92% |
| PPAR gamma | - | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.7120 | 71.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 97.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.02% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.83% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.37% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.92% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.15% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.89% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.29% | 94.08% |
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 | 163193125 |
| LOTUS | LTS0090491 |
| wikiData | Q104998421 |