5,5,8-Trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-ol
| Internal ID | 7300c556-bba5-49c3-b4c3-6a775690e067 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5,5,8-trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-12,16H,1,5-7H2,2-4H3 |
| InChI Key | QHQAVLXSWRSSCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,5,8-Trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/558-trimethyl-9-methylidene-12-oxatetracyclo6400111037dodecan-10-ol.jpg "2D Structure of 5,5,8-Trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.6488 | 64.88% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4227 | 42.27% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.8020 | 80.20% |
| CYP3A4 substrate | + | 0.5112 | 51.12% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7286 | 72.86% |
| CYP3A4 inhibition | - | 0.7784 | 77.84% |
| CYP2C9 inhibition | - | 0.7827 | 78.27% |
| CYP2C19 inhibition | - | 0.6073 | 60.73% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.5438 | 54.38% |
| CYP2C8 inhibition | - | 0.7914 | 79.14% |
| CYP inhibitory promiscuity | - | 0.8564 | 85.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.5481 | 54.81% |
| Skin irritation | - | 0.5348 | 53.48% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7665 | 76.65% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6534 | 65.34% |
| skin sensitisation | - | 0.5471 | 54.71% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6631 | 66.31% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.5519 | 55.19% |
| Androgen receptor binding | + | 0.5457 | 54.57% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | + | 0.5404 | 54.04% |
| Aromatase binding | - | 0.5530 | 55.30% |
| PPAR gamma | - | 0.5628 | 56.28% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 93.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.23% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.35% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85093004 |
| LOTUS | LTS0255000 |
| wikiData | Q104195831 |