3-Methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
| Internal ID | 167ab1fb-7e3c-4c95-9ca7-0fe4c53a33c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-12(9-11-16)8-10-15(4)13(2)6-5-7-14(15)3/h6,9,14,16H,5,7-8,10-11H2,1-4H3 |
| InChI Key | AGSSBQWESDSART-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.9118 | 91.18% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7747 | 77.47% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | - | 0.2470 | 24.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6702 | 67.02% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | - | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7754 | 77.54% |
| CYP3A4 inhibition | - | 0.6790 | 67.90% |
| CYP2C9 inhibition | - | 0.8172 | 81.72% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.8400 | 84.00% |
| CYP2C8 inhibition | - | 0.8259 | 82.59% |
| CYP inhibitory promiscuity | - | 0.6542 | 65.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.8859 | 88.59% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.5265 | 52.65% |
| Skin corrosion | - | 0.9820 | 98.20% |
| Ames mutagenesis | - | 0.7428 | 74.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3978 | 39.78% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7358 | 73.58% |
| skin sensitisation | + | 0.6919 | 69.19% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7779 | 77.79% |
| Acute Oral Toxicity (c) | III | 0.8383 | 83.83% |
| Estrogen receptor binding | - | 0.8833 | 88.33% |
| Androgen receptor binding | - | 0.6497 | 64.97% |
| Thyroid receptor binding | - | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | - | 0.7300 | 73.00% |
| Aromatase binding | - | 0.6293 | 62.93% |
| PPAR gamma | - | 0.5636 | 56.36% |
| Honey bee toxicity | - | 0.9573 | 95.73% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 91.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.37% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.25% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.51% | 90.24% |
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 | 162814837 |
| LOTUS | LTS0166486 |
| wikiData | Q103816100 |