2,6,11,11,14-Pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol
| Internal ID | 4bd06728-e436-44d8-afe7-cea41404af77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-16,21-22H,6-11H2,1-5H3 |
| InChI Key | PGVUQRGISXSKPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,6,11,11,14-Pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/26111114-pentamethyltetracyclo76001601014pentadecane-35-diol.jpg "2D Structure of 2,6,11,11,14-Pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.5984 | 59.84% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5661 | 56.61% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7822 | 78.22% |
| P-glycoprotein inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein substrate | - | 0.7713 | 77.13% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 0.5859 | 58.59% |
| CYP2D6 substrate | - | 0.6716 | 67.16% |
| CYP3A4 inhibition | - | 0.9224 | 92.24% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9627 | 96.27% |
| CYP1A2 inhibition | + | 0.5688 | 56.88% |
| CYP2C8 inhibition | - | 0.6998 | 69.98% |
| CYP inhibitory promiscuity | - | 0.9174 | 91.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9667 | 96.67% |
| Eye irritation | - | 0.6933 | 69.33% |
| Skin irritation | + | 0.6462 | 64.62% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6444 | 64.44% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5164 | 51.64% |
| skin sensitisation | + | 0.4770 | 47.70% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5054 | 50.54% |
| Acute Oral Toxicity (c) | III | 0.5078 | 50.78% |
| Estrogen receptor binding | + | 0.8669 | 86.69% |
| Androgen receptor binding | + | 0.6644 | 66.44% |
| Thyroid receptor binding | + | 0.7071 | 70.71% |
| Glucocorticoid receptor binding | + | 0.7214 | 72.14% |
| Aromatase binding | + | 0.7523 | 75.23% |
| PPAR gamma | - | 0.6683 | 66.83% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8641 | 86.41% |
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 | 97.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.01% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.76% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.98% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.76% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.18% | 96.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.96% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.56% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.37% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.15% | 89.05% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.18% | 95.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.70% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.17% | 96.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.07% | 98.99% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.61% | 94.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.22% | 95.38% |
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 | 20612989 |
| LOTUS | LTS0037551 |
| wikiData | Q105208733 |