5-[8-(2-Hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one
| Internal ID | 09ff111b-f395-4d81-bfef-cbf4eb27c5c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[8-(2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3 |
| InChI Key | FHZXTBYGLVPEAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-[8-(2-Hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ff26de00-8679-11ee-8ea0-e5a66c3f09c5.jpg "2D Structure of 5-[8-(2-Hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-2,6-dimethylocta-2,6-dienyl]-3-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | + | 0.5749 | 57.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7948 | 79.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein inhibitior | + | 0.6414 | 64.14% |
| P-glycoprotein substrate | - | 0.5717 | 57.17% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.8851 | 88.51% |
| CYP2C19 inhibition | - | 0.6950 | 69.50% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.6857 | 68.57% |
| CYP2C8 inhibition | - | 0.6865 | 68.65% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.6346 | 63.46% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8252 | 82.52% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.8884 | 88.84% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.3908 | 39.08% |
| Estrogen receptor binding | - | 0.5419 | 54.19% |
| Androgen receptor binding | + | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | - | 0.7024 | 70.24% |
| PPAR gamma | - | 0.5999 | 59.99% |
| Honey bee toxicity | - | 0.7086 | 70.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.02% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.65% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.15% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.54% | 91.49% |
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 | 162815812 |
| LOTUS | LTS0001518 |
| wikiData | Q103819020 |