[5,11-Dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclotetradeca-1,5,11-trien-1-yl]methanol
| Internal ID | ed443d6d-85d8-4276-987e-7699c04ae4dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [5,11-dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclotetradeca-1,5,11-trien-1-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O/c1-20(2)9-6-12-23(5)25-17-15-21(3)10-7-13-24(19-26)14-8-11-22(4)16-18-25/h9-10,12,14,16,25-26H,6-8,11,13,15,17-19H2,1-5H3 |
| InChI Key | MXTBBBIZYLWNIV-UHFFFAOYSA-N |
| Popularity | 0 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 | 6.50 |
| Atomic LogP (AlogP) | 7.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [5,11-Dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclotetradeca-1,5,11-trien-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/511-dimethyl-8-6-methylhepta-25-dien-2-ylcyclotetradeca-1511-trien-1-ylmethanol.jpg "2D Structure of [5,11-Dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclotetradeca-1,5,11-trien-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7593 | 75.93% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6129 | 61.29% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8819 | 88.19% |
| P-glycoprotein inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.8159 | 81.59% |
| CYP3A4 substrate | + | 0.5154 | 51.54% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8190 | 81.90% |
| CYP2C9 inhibition | - | 0.7729 | 77.29% |
| CYP2C19 inhibition | - | 0.8227 | 82.27% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | - | 0.7322 | 73.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.7735 | 77.35% |
| Eye irritation | - | 0.8367 | 83.67% |
| Skin irritation | + | 0.5071 | 50.71% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8780 | 87.80% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | + | 0.8947 | 89.47% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8198 | 81.98% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6954 | 69.54% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6556 | 65.56% |
| Androgen receptor binding | - | 0.7480 | 74.80% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | - | 0.6609 | 66.09% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.8244 | 82.44% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 95.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.85% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.94% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064367 |
| LOTUS | LTS0222829 |
| wikiData | Q105174556 |