2-(3-Hydroxy-2,3-dimethylcyclopentyl)-6-methylhept-6-ene-2,5-diol
| Internal ID | 71035a41-127e-4920-9789-7c5fae9e9a16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(3-hydroxy-2,3-dimethylcyclopentyl)-6-methylhept-6-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O3/c1-10(2)13(16)7-9-15(5,18)12-6-8-14(4,17)11(12)3/h11-13,16-18H,1,6-9H2,2-5H3 |
| InChI Key | PSQSUHLTDGYHTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5077 | 50.77% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein inhibitior | - | 0.9364 | 93.64% |
| P-glycoprotein substrate | - | 0.6372 | 63.72% |
| CYP3A4 substrate | + | 0.5685 | 56.85% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.7987 | 79.87% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8290 | 82.90% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | - | 0.8315 | 83.15% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6382 | 63.82% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | + | 0.5247 | 52.47% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6148 | 61.48% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6652 | 66.52% |
| skin sensitisation | + | 0.5359 | 53.59% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6374 | 63.74% |
| Acute Oral Toxicity (c) | III | 0.5319 | 53.19% |
| Estrogen receptor binding | + | 0.6411 | 64.11% |
| Androgen receptor binding | - | 0.7030 | 70.30% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.6676 | 66.76% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | - | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.8541 | 85.41% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 99.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.43% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.26% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.84% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.31% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.74% | 89.05% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.22% | 92.68% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.85% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.61% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.12% | 95.89% |
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 | 162815042 |
| LOTUS | LTS0036199 |
| wikiData | Q104195378 |