[(1S,2R,6R,7S,9R)-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methanol
| Internal ID | 122f271c-1430-4d63-821e-95c8fd750018 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1S,2R,6R,7S,9R)-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methanol |
| SMILES (Canonical) | CC1(CCCC2(C13CC4C2C4(C3)C)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@@]13C[C@@H]4[C@H]2C4(C3)C)C)CO |
| InChI | InChI=1S/C15H24O/c1-12(9-16)5-4-6-14(3)11-10-7-15(12,14)8-13(10,11)2/h10-11,16H,4-9H2,1-3H3/t10-,11+,12+,13?,14-,15-/m1/s1 |
| InChI Key | DPRMZBLRPGILRY-HDNADGOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,6R,7S,9R)-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r6r7s9r-268-trimethyl-2-tetracyclo621016079undecanylmethanol.jpg "2D Structure of [(1S,2R,6R,7S,9R)-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8475 | 84.75% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7770 | 77.70% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.8839 | 88.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.9235 | 92.35% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7135 | 71.35% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | + | 0.6533 | 65.33% |
| CYP2C19 inhibition | - | 0.5551 | 55.51% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.6081 | 60.81% |
| CYP2C8 inhibition | - | 0.7986 | 79.86% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6411 | 64.11% |
| Eye corrosion | - | 0.9219 | 92.19% |
| Eye irritation | + | 0.8550 | 85.50% |
| Skin irritation | - | 0.8505 | 85.05% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5916 | 59.16% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5561 | 55.61% |
| skin sensitisation | + | 0.5394 | 53.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | III | 0.7098 | 70.98% |
| Estrogen receptor binding | - | 0.5614 | 56.14% |
| Androgen receptor binding | + | 0.7031 | 70.31% |
| Thyroid receptor binding | - | 0.7595 | 75.95% |
| Glucocorticoid receptor binding | - | 0.7265 | 72.65% |
| Aromatase binding | - | 0.5197 | 51.97% |
| PPAR gamma | - | 0.7931 | 79.31% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 97.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.51% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.08% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.62% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.88% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.72% | 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 | 101417560 |
| LOTUS | LTS0168176 |
| wikiData | Q104986671 |