6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
| Internal ID | 7eccd072-ec99-4dcb-a93a-f1cbb928a6f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol |
| SMILES (Canonical) | CC(=C)C1CC(CCC1(C)C=C)C=CC=CC(C)(C)O |
| SMILES (Isomeric) | CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C=CC=CC(C)(C)O |
| InChI | InChI=1S/C19H30O/c1-7-19(6)13-11-16(14-17(19)15(2)3)10-8-9-12-18(4,5)20/h7-10,12,16-17,20H,1-2,11,13-14H2,3-6H3/t16-,17+,19-/m0/s1 |
| InChI Key | QQDBPPOZJJEGCO-SCTDSRPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6-1s3r4r-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl-2-methylhexa-35-dien-2-ol.jpg "2D Structure of 6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5163 | 51.63% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5317 | 53.17% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | - | 0.3074 | 30.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5782 | 57.82% |
| P-glycoprotein inhibitior | - | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.7417 | 74.17% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8140 | 81.40% |
| CYP3A4 inhibition | - | 0.7799 | 77.99% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.7951 | 79.51% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8124 | 81.24% |
| CYP2C8 inhibition | - | 0.6159 | 61.59% |
| CYP inhibitory promiscuity | - | 0.7627 | 76.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9052 | 90.52% |
| Eye irritation | - | 0.8515 | 85.15% |
| Skin irritation | + | 0.7996 | 79.96% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.7970 | 79.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7564 | 75.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.8623 | 86.23% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5425 | 54.25% |
| Acute Oral Toxicity (c) | III | 0.8221 | 82.21% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6107 | 61.07% |
| Thyroid receptor binding | + | 0.6816 | 68.16% |
| Glucocorticoid receptor binding | + | 0.5577 | 55.77% |
| Aromatase binding | - | 0.6542 | 65.42% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.7143 | 71.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.07% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.84% | 97.93% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.53% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.49% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.58% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.19% | 91.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.78% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.10% | 91.49% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.27% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.30% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.58% | 98.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.55% | 99.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.59% | 97.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.12% | 91.03% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.91% | 95.42% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.58% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.69% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162956867 |
| LOTUS | LTS0156836 |
| wikiData | Q105225756 |