2-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-6-methylhept-2-ene-1,5,6-triol
| Internal ID | 40c8e262-c1ed-4cec-a835-4a2c410802bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-6-methylhept-2-ene-1,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-7-20(6)11-10-15(12-17(20)14(2)3)16(13-21)8-9-18(22)19(4,5)23/h7-8,15,17-18,21-23H,1-2,9-13H2,3-6H3 |
| InChI Key | LIIVAVMDEGBHMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.6368 | 63.68% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6976 | 69.76% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | - | 0.6911 | 69.11% |
| P-glycoprotein inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein substrate | - | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.6270 | 62.70% |
| CYP2C9 substrate | - | 0.7802 | 78.02% |
| CYP2D6 substrate | - | 0.8003 | 80.03% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7840 | 78.40% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | - | 0.6349 | 63.49% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7046 | 70.46% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8541 | 85.41% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.6807 | 68.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5621 | 56.21% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6140 | 61.40% |
| skin sensitisation | + | 0.5687 | 56.87% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.7372 | 73.72% |
| Estrogen receptor binding | + | 0.6604 | 66.04% |
| Androgen receptor binding | - | 0.5457 | 54.57% |
| Thyroid receptor binding | + | 0.6997 | 69.97% |
| Glucocorticoid receptor binding | + | 0.7960 | 79.60% |
| Aromatase binding | + | 0.5402 | 54.02% |
| PPAR gamma | + | 0.6004 | 60.04% |
| Honey bee toxicity | - | 0.7385 | 73.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 99.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.63% | 97.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.41% | 85.14% |
| CHEMBL240 | Q12809 | HERG | 90.35% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.30% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.15% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.96% | 98.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.91% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.17% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.56% | 82.69% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.06% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.69% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.61% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.49% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.47% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.30% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.05% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.74% | 89.05% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.60% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.24% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.36% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.77% | 98.95% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.76% | 91.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.67% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL1801 | P00747 | Plasminogen | 81.46% | 92.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.08% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052185 |
| LOTUS | LTS0111241 |
| wikiData | Q105152213 |