(1R,2R,4S,5R)-5-ethenyl-2-[(2S)-1-hydroxypropan-2-yl]-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
| Internal ID | c45bd243-f83e-43fd-8ad4-7b42630be7b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | (1R,2R,4S,5R)-5-ethenyl-2-[(2S)-1-hydroxypropan-2-yl]-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol |
| SMILES (Canonical) | CC(CO)C1CC(C(CC1O)(C)C=C)C(=C)C |
| SMILES (Isomeric) | C[C@H](CO)[C@H]1C[C@H]([C@@](C[C@H]1O)(C)C=C)C(=C)C |
| InChI | InChI=1S/C15H26O2/c1-6-15(5)8-14(17)12(11(4)9-16)7-13(15)10(2)3/h6,11-14,16-17H,1-2,7-9H2,3-5H3/t11-,12-,13+,14-,15+/m1/s1 |
| InChI Key | OABZSVYDZRHOAJ-QMIVOQANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5R)-5-ethenyl-2-[(2S)-1-hydroxypropan-2-yl]-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r4s5r-5-ethenyl-2-2s-1-hydroxypropan-2-yl-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol.jpg "2D Structure of (1R,2R,4S,5R)-5-ethenyl-2-[(2S)-1-hydroxypropan-2-yl]-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5343 | 53.43% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8093 | 80.93% |
| BSEP inhibitior | - | 0.8763 | 87.63% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.6695 | 66.95% |
| CYP3A4 substrate | + | 0.5527 | 55.27% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7582 | 75.82% |
| CYP3A4 inhibition | - | 0.5322 | 53.22% |
| CYP2C9 inhibition | - | 0.8718 | 87.18% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8371 | 83.71% |
| CYP2C8 inhibition | - | 0.9346 | 93.46% |
| CYP inhibitory promiscuity | - | 0.8293 | 82.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8141 | 81.41% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5363 | 53.63% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5373 | 53.73% |
| skin sensitisation | + | 0.4919 | 49.19% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5992 | 59.92% |
| Acute Oral Toxicity (c) | III | 0.8501 | 85.01% |
| Estrogen receptor binding | - | 0.8411 | 84.11% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | - | 0.5365 | 53.65% |
| Aromatase binding | - | 0.7214 | 72.14% |
| PPAR gamma | - | 0.7603 | 76.03% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.47% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.94% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.70% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.68% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.67% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.09% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.27% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.35% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.00% | 95.50% |
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 | 163189155 |
| LOTUS | LTS0259538 |
| wikiData | Q105188598 |