5-Methoxy-2-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene
| Internal ID | 9a22e276-98b5-48a3-adb8-9d7c185859c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-methoxy-2-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H56O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-22,37-38H,27-30H2,1-12H3 |
| InChI Key | AISMWPSTESEVLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H56O2 |
| Molecular Weight | 592.90 g/mol |
| Exact Mass | 592.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 10.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-Methoxy-2-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/dea76d00-863c-11ee-a550-63bae657b27c.jpg "2D Structure of 5-Methoxy-2-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.8151 | 81.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6859 | 68.59% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9940 | 99.40% |
| P-glycoprotein inhibitior | + | 0.8309 | 83.09% |
| P-glycoprotein substrate | - | 0.7132 | 71.32% |
| CYP3A4 substrate | + | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.5700 | 57.00% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.7124 | 71.24% |
| CYP2C9 inhibition | - | 0.7715 | 77.15% |
| CYP2C19 inhibition | + | 0.7154 | 71.54% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | - | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | + | 0.5074 | 50.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6712 | 67.12% |
| Carcinogenicity (trinary) | Non-required | 0.5495 | 54.95% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.6827 | 68.27% |
| Skin corrosion | - | 0.9861 | 98.61% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8625 | 86.25% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5610 | 56.10% |
| skin sensitisation | + | 0.7195 | 71.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.7722 | 77.22% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.7081 | 70.81% |
| Glucocorticoid receptor binding | + | 0.7364 | 73.64% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.6013 | 60.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.77% | 92.94% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.64% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.74% | 97.79% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 86.31% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.24% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.03% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.73% | 91.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.56% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.50% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.46% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
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 | 162933239 |
| LOTUS | LTS0245564 |
| wikiData | Q104912949 |