(7,11,11-Trimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl)methanol
| Internal ID | 1b6b54fd-48bf-48d8-9d13-a5de3982f476 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Bicyclogermacrane and isolepidozane sesquiterpenoids |
| IUPAC Name | (7,11,11-trimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9,13-14,16H,4,6-8,10H2,1-3H3 |
| InChI Key | FWWVEVHJDLNKDJ-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.90 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7,11,11-Trimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl)methanol](https://plantaedb.com/storage/docs/compounds/2023/11/71111-trimethyl-3-bicyclo810undeca-26-dienylmethanol.jpg "2D Structure of (7,11,11-Trimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl)methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9232 | 92.32% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7596 | 75.96% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein substrate | - | 0.9130 | 91.30% |
| CYP3A4 substrate | + | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.7880 | 78.80% |
| CYP2C9 inhibition | - | 0.5400 | 54.00% |
| CYP2C19 inhibition | - | 0.6416 | 64.16% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | - | 0.7600 | 76.00% |
| CYP2C8 inhibition | - | 0.7271 | 72.71% |
| CYP inhibitory promiscuity | - | 0.7285 | 72.85% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9004 | 90.04% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | + | 0.7862 | 78.62% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7126 | 71.26% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | - | 0.7589 | 75.89% |
| Androgen receptor binding | - | 0.6405 | 64.05% |
| Thyroid receptor binding | - | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.6369 | 63.69% |
| Aromatase binding | - | 0.8401 | 84.01% |
| PPAR gamma | - | 0.7411 | 74.11% |
| Honey bee toxicity | - | 0.9463 | 94.63% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 96.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.51% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.03% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.79% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73187977 |
| LOTUS | LTS0012730 |
| wikiData | Q105003676 |