(1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(E)-4-methylpent-2-enylidene]-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one
| Internal ID | d96db68a-9eb9-4bf1-a1c5-d6fe484197ae |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(E)-4-methylpent-2-enylidene]-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-14(2)6-5-7-15-12-25-19(23)18-16(15)8-10-20(3)13-21(18,24-4)11-9-17(20)22/h5-7,14,16-18,22H,8-13H2,1-4H3/b6-5+,15-7-/t16-,17-,18+,20+,21-/m1/s1 |
| InChI Key | IKHSDIHGAKFQFO-AZICODCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(E)-4-methylpent-2-enylidene]-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/95834890-80cb-11ee-8158-b7446a769df8.jpg "2D Structure of (1R,2R,6E,7S,10S,11R)-11-hydroxy-1-methoxy-10-methyl-6-[(E)-4-methylpent-2-enylidene]-4-oxatricyclo[8.3.1.02,7]tetradecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.7612 | 76.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8150 | 81.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8716 | 87.16% |
| P-glycoprotein inhibitior | - | 0.6708 | 67.08% |
| P-glycoprotein substrate | - | 0.7081 | 70.81% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.8004 | 80.04% |
| CYP2C9 inhibition | - | 0.6069 | 60.69% |
| CYP2C19 inhibition | - | 0.6357 | 63.57% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.5222 | 52.22% |
| CYP2C8 inhibition | - | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6779 | 67.79% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | - | 0.6380 | 63.80% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7389 | 73.89% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5237 | 52.37% |
| skin sensitisation | - | 0.8056 | 80.56% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5485 | 54.85% |
| Acute Oral Toxicity (c) | III | 0.4410 | 44.10% |
| Estrogen receptor binding | + | 0.7742 | 77.42% |
| Androgen receptor binding | + | 0.7069 | 70.69% |
| Thyroid receptor binding | + | 0.6031 | 60.31% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | + | 0.5179 | 51.79% |
| PPAR gamma | + | 0.5256 | 52.56% |
| Honey bee toxicity | - | 0.7457 | 74.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 96.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.01% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.50% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.60% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.84% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.51% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.02% | 85.30% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.82% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.03% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.99% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.00% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.95% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.59% | 92.94% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.58% | 97.47% |
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 | 162964950 |
| LOTUS | LTS0009292 |
| wikiData | Q105100809 |