4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-3,6-diol
| Internal ID | 0944f33d-a2f4-43e3-9295-338663452513 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-3,6-diol |
| SMILES (Canonical) | CC1=CC(CC(=C)C2CC(C2CC1O)(C)C)O |
| SMILES (Isomeric) | CC1=CC(CC(=C)C2CC(C2CC1O)(C)C)O |
| InChI | InChI=1S/C15H24O2/c1-9-5-11(16)6-10(2)14(17)7-13-12(9)8-15(13,3)4/h6,11-14,16-17H,1,5,7-8H2,2-4H3 |
| InChI Key | YYCODSJFNVTWKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-3,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/41111-trimethyl-8-methylidenebicyclo720undec-4-ene-36-diol.jpg "2D Structure of 4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-3,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5561 | 55.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5286 | 52.86% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9003 | 90.03% |
| P-glycoprotein inhibitior | - | 0.9291 | 92.91% |
| P-glycoprotein substrate | - | 0.7543 | 75.43% |
| CYP3A4 substrate | + | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.6356 | 63.56% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.7461 | 74.61% |
| CYP2C8 inhibition | - | 0.8262 | 82.62% |
| CYP inhibitory promiscuity | - | 0.8918 | 89.18% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7224 | 72.24% |
| Carcinogenicity (trinary) | Non-required | 0.5819 | 58.19% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | - | 0.7178 | 71.78% |
| Skin irritation | + | 0.5248 | 52.48% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5636 | 56.36% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | + | 0.6925 | 69.25% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.5139 | 51.39% |
| Estrogen receptor binding | - | 0.7066 | 70.66% |
| Androgen receptor binding | - | 0.6707 | 67.07% |
| Thyroid receptor binding | - | 0.6808 | 68.08% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | - | 0.5950 | 59.50% |
| PPAR gamma | - | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 91.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.96% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.75% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162854600 |
| LOTUS | LTS0069605 |
| wikiData | Q104202186 |