[(1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol
| Internal ID | 3bd011d3-68fa-43be-834a-abef58672b76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O/c1-20(2)9-6-13-23(5)25-17-15-22(4)11-7-10-21(3)12-8-14-24(19-26)16-18-25/h9,11-12,16,25-26H,5-8,10,13-15,17-19H2,1-4H3/b21-12+,22-11+,24-16+/t25-/m1/s1 |
| InChI Key | AJSOCTGMVJYROT-XWTSOGJVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/50be80e0-8301-11ee-8ffd-073583d2b4aa.jpg "2D Structure of [(1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6652 | 66.52% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6423 | 64.23% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8035 | 80.35% |
| P-glycoprotein inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein substrate | - | 0.8140 | 81.40% |
| CYP3A4 substrate | + | 0.5393 | 53.93% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.7755 | 77.55% |
| CYP2C9 inhibition | - | 0.7549 | 75.49% |
| CYP2C19 inhibition | - | 0.7987 | 79.87% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | - | 0.6284 | 62.84% |
| CYP inhibitory promiscuity | - | 0.7605 | 76.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.7708 | 77.08% |
| Eye irritation | - | 0.6885 | 68.85% |
| Skin irritation | + | 0.5129 | 51.29% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7318 | 73.18% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6575 | 65.75% |
| skin sensitisation | + | 0.8527 | 85.27% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8608 | 86.08% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.6676 | 66.76% |
| Estrogen receptor binding | + | 0.5651 | 56.51% |
| Androgen receptor binding | - | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | - | 0.6016 | 60.16% |
| PPAR gamma | + | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.8817 | 88.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 97.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.02% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162947061 |
| LOTUS | LTS0065398 |
| wikiData | Q104913371 |