(1R,2S,4R,5R)-4-(hydroxymethyl)-1,5-dimethyl-5-[(1E)-4-methylpenta-1,3-dienyl]cyclohexane-1,2-diol
| Internal ID | 3b77df53-69e9-4ae4-88f7-5112d05f88e2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (1R,2S,4R,5R)-4-(hydroxymethyl)-1,5-dimethyl-5-[(1E)-4-methylpenta-1,3-dienyl]cyclohexane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-11(2)6-5-7-14(3)10-15(4,18)13(17)8-12(14)9-16/h5-7,12-13,16-18H,8-10H2,1-4H3/b7-5+/t12-,13-,14-,15+/m0/s1 |
| InChI Key | IXLNMOAMISGNGX-QCNCSCBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,5R)-4-(hydroxymethyl)-1,5-dimethyl-5-[(1E)-4-methylpenta-1,3-dienyl]cyclohexane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s4r5r-4-hydroxymethyl-15-dimethyl-5-1e-4-methylpenta-13-dienylcyclohexane-12-diol.jpg "2D Structure of (1R,2S,4R,5R)-4-(hydroxymethyl)-1,5-dimethyl-5-[(1E)-4-methylpenta-1,3-dienyl]cyclohexane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.6933 | 69.33% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8129 | 81.29% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8055 | 80.55% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.8188 | 81.88% |
| CYP3A4 substrate | + | 0.5452 | 54.52% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.6726 | 67.26% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.7385 | 73.85% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7082 | 70.82% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5042 | 50.42% |
| skin sensitisation | - | 0.5299 | 52.99% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | - | 0.6315 | 63.15% |
| Androgen receptor binding | - | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.5676 | 56.76% |
| Aromatase binding | - | 0.6040 | 60.40% |
| PPAR gamma | - | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9165 | 91.65% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.37% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.59% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.07% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.03% | 91.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.89% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.62% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.56% | 97.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.80% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
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 | 163109910 |
| LOTUS | LTS0077846 |
| wikiData | Q105122247 |