(1S,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4,12-dioxatetracyclo[9.2.2.01,10.02,7]pentadecan-3-one
| Internal ID | bbcb0ed4-69d6-44b7-b4e7-c01f913b2336 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4,12-dioxatetracyclo[9.2.2.01,10.02,7]pentadecan-3-one |
| SMILES (Canonical) | CC12CCC3C(C14CCC2OC4)C(=O)OCC3=CC=CC(C)(C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]\3[C@H]([C@@]14CC[C@@H]2OC4)C(=O)OC/C3=C/C=C/C(C)(C)O |
| InChI | InChI=1S/C20H28O4/c1-18(2,22)8-4-5-13-11-23-17(21)16-14(13)6-9-19(3)15-7-10-20(16,19)12-24-15/h4-5,8,14-16,22H,6-7,9-12H2,1-3H3/b8-4+,13-5-/t14-,15+,16+,19-,20+/m1/s1 |
| InChI Key | FDVSHKRQJPJSRX-GJZGAFOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4,12-dioxatetracyclo[9.2.2.01,10.02,7]pentadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c237bb0-84ca-11ee-a29d-619e1d99d013.jpg "2D Structure of (1S,2R,6E,7S,10S,11S)-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4,12-dioxatetracyclo[9.2.2.01,10.02,7]pentadecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.7172 | 71.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8064 | 80.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8251 | 82.51% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6753 | 67.53% |
| P-glycoprotein inhibitior | - | 0.6323 | 63.23% |
| P-glycoprotein substrate | - | 0.7183 | 71.83% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.8707 | 87.07% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.5300 | 53.00% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.7044 | 70.44% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5473 | 54.73% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7723 | 77.23% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6389 | 63.89% |
| Acute Oral Toxicity (c) | III | 0.6655 | 66.55% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | - | 0.4942 | 49.42% |
| PPAR gamma | + | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 96.53% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.43% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.13% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.58% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.45% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.44% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.21% | 97.28% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.17% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.40% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.14% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.39% | 82.69% |
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 | 11484375 |
| LOTUS | LTS0193991 |
| wikiData | Q104993821 |