2-[3-(Furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol
| Internal ID | 86c53f43-af0a-4841-ba77-b5d1785ccb97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[3-(furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol |
| SMILES (Canonical) | CC1=CCCC(C1CCC(=CCCC(CCCC2=COC=C2)CO)C)(C)C |
| SMILES (Isomeric) | CC1=CCCC(C1CCC(=CCCC(CCCC2=COC=C2)CO)C)(C)C |
| InChI | InChI=1S/C25H40O2/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(18-26)11-6-12-23-15-17-27-19-23/h8-9,15,17,19,22,24,26H,5-7,10-14,16,18H2,1-4H3 |
| InChI Key | UJVZMYQCMKGVLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O2 |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[3-(Furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-furan-3-ylpropyl-6-methyl-8-266-trimethylcyclohex-2-en-1-yloct-5-en-1-ol.jpg "2D Structure of 2-[3-(Furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.7677 | 76.77% |
| OATP1B3 inhibitior | + | 0.8590 | 85.90% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8683 | 86.83% |
| P-glycoprotein inhibitior | + | 0.6325 | 63.25% |
| P-glycoprotein substrate | + | 0.5851 | 58.51% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7446 | 74.46% |
| CYP3A4 inhibition | + | 0.6256 | 62.56% |
| CYP2C9 inhibition | - | 0.6115 | 61.15% |
| CYP2C19 inhibition | - | 0.5920 | 59.20% |
| CYP2D6 inhibition | - | 0.8577 | 85.77% |
| CYP1A2 inhibition | - | 0.6932 | 69.32% |
| CYP2C8 inhibition | + | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | + | 0.6397 | 63.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.7100 | 71.00% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9083 | 90.83% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.7027 | 70.27% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.5890 | 58.90% |
| Thyroid receptor binding | + | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | + | 0.6261 | 62.61% |
| Aromatase binding | + | 0.6900 | 69.00% |
| PPAR gamma | + | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.8474 | 84.74% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5568 | 55.68% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.66% | 97.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.38% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.67% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.99% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.52% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.03% | 98.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.85% | 92.51% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.53% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.46% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 69911447 |
| LOTUS | LTS0024943 |
| wikiData | Q105274260 |