(3R)-3-methyl-5-[(1S)-2,3,6-trimethylcyclohexa-2,5-dien-1-yl]pent-1-en-3-ol
| Internal ID | b022ca3d-ced3-4fcf-88e8-4c1749d27093 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R)-3-methyl-5-[(1S)-2,3,6-trimethylcyclohexa-2,5-dien-1-yl]pent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-6-15(5,16)10-9-14-12(3)8-7-11(2)13(14)4/h6,8,14,16H,1,7,9-10H2,2-5H3/t14-,15-/m0/s1 |
| InChI Key | SUODWVXBHOBXFQ-GJZGRUSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R)-3-methyl-5-[(1S)-2,3,6-trimethylcyclohexa-2,5-dien-1-yl]pent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3-methyl-5-1s-236-trimethylcyclohexa-25-dien-1-ylpent-1-en-3-ol.jpg "2D Structure of (3R)-3-methyl-5-[(1S)-2,3,6-trimethylcyclohexa-2,5-dien-1-yl]pent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.7907 | 79.07% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5797 | 57.97% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.8711 | 87.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6957 | 69.57% |
| P-glycoprotein inhibitior | - | 0.9637 | 96.37% |
| P-glycoprotein substrate | - | 0.7516 | 75.16% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.8652 | 86.52% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.8036 | 80.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9466 | 94.66% |
| Eye irritation | - | 0.8331 | 83.31% |
| Skin irritation | + | 0.6252 | 62.52% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3869 | 38.69% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9003 | 90.03% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7071 | 70.71% |
| Nephrotoxicity | - | 0.7216 | 72.16% |
| Acute Oral Toxicity (c) | III | 0.9040 | 90.40% |
| Estrogen receptor binding | - | 0.7683 | 76.83% |
| Androgen receptor binding | - | 0.6683 | 66.83% |
| Thyroid receptor binding | - | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | - | 0.5279 | 52.79% |
| Aromatase binding | - | 0.6453 | 64.53% |
| PPAR gamma | + | 0.5183 | 51.83% |
| Honey bee toxicity | - | 0.8495 | 84.95% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.06% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.22% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.40% | 97.79% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.39% | 81.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162992021 |
| LOTUS | LTS0199545 |
| wikiData | Q105261183 |