1,11-Dihydroxy-6-(4-hydroxy-4-methylpent-2-enylidene)-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
| Internal ID | 46c8f04d-8167-4aa7-9c44-02a3262d3ae3 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 1,11-dihydroxy-6-(4-hydroxy-4-methylpent-2-enylidene)-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one |
| SMILES (Canonical) | CC12CCC3C(C(=O)OCC3=CC=CC(C)(C)O)C(C1)(CCC2O)O |
| SMILES (Isomeric) | CC12CCC3C(C(=O)OCC3=CC=CC(C)(C)O)C(C1)(CCC2O)O |
| InChI | InChI=1S/C20H30O5/c1-18(2,23)8-4-5-13-11-25-17(22)16-14(13)6-9-19(3)12-20(16,24)10-7-15(19)21/h4-5,8,14-16,21,23-24H,6-7,9-12H2,1-3H3 |
| InChI Key | RYJGTWUENJOFBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,11-Dihydroxy-6-(4-hydroxy-4-methylpent-2-enylidene)-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/72e30ac0-8606-11ee-995b-e9a07049daaa.jpg "2D Structure of 1,11-Dihydroxy-6-(4-hydroxy-4-methylpent-2-enylidene)-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.6274 | 62.74% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8158 | 81.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6568 | 65.68% |
| BSEP inhibitior | + | 0.7560 | 75.60% |
| P-glycoprotein inhibitior | - | 0.8487 | 84.87% |
| P-glycoprotein substrate | - | 0.7089 | 70.89% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.8190 | 81.90% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6356 | 63.56% |
| CYP2C8 inhibition | - | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6442 | 64.42% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | - | 0.5525 | 55.25% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5188 | 51.88% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7666 | 76.66% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4991 | 49.91% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.7227 | 72.27% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.5993 | 59.93% |
| PPAR gamma | + | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.31% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.52% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.61% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.65% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.62% | 93.04% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 83.47% | 98.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.42% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.69% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.42% | 94.78% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.34% | 92.97% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.12% | 90.24% |
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 | 85207256 |
| LOTUS | LTS0215263 |
| wikiData | Q105247654 |