(3E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,6-dien-2-ol
| Internal ID | bb0abebc-a3e5-4c98-93de-56b302d3c3ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,6-dien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-8-20(7)13-11-17(14-18(20)15(2)3)16(4)10-9-12-19(5,6)21/h8-9,12,17-18,21H,1-2,4,10-11,13-14H2,3,5-7H3/b12-9+/t17-,18+,20-/m0/s1 |
| InChI Key | YDHNYTDWJDUSST-DLIDMMORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,6-dien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3e-6-1s3r4r-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl-2-methylhepta-36-dien-2-ol.jpg "2D Structure of (3E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,6-dien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6025 | 60.25% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4922 | 49.22% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | - | 0.2215 | 22.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6200 | 62.00% |
| P-glycoprotein inhibitior | - | 0.8201 | 82.01% |
| P-glycoprotein substrate | - | 0.7160 | 71.60% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 0.7552 | 75.52% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.7285 | 72.85% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.7867 | 78.67% |
| CYP2C8 inhibition | - | 0.6812 | 68.12% |
| CYP inhibitory promiscuity | - | 0.5626 | 56.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.9077 | 90.77% |
| Eye irritation | - | 0.8278 | 82.78% |
| Skin irritation | + | 0.6896 | 68.96% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7699 | 76.99% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.8780 | 87.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.7830 | 78.30% |
| Estrogen receptor binding | + | 0.5552 | 55.52% |
| Androgen receptor binding | - | 0.6145 | 61.45% |
| Thyroid receptor binding | + | 0.6010 | 60.10% |
| Glucocorticoid receptor binding | + | 0.6479 | 64.79% |
| Aromatase binding | - | 0.5701 | 57.01% |
| PPAR gamma | + | 0.5953 | 59.53% |
| Honey bee toxicity | - | 0.7917 | 79.17% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.45% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.49% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.32% | 97.64% |
| CHEMBL240 | Q12809 | HERG | 88.05% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.40% | 96.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.15% | 97.05% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.42% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.71% | 91.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.23% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.09% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.05% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.16% | 91.49% |
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 | 46848861 |
| LOTUS | LTS0112575 |
| wikiData | Q105346751 |