4,7,7,10-Tetramethylbicyclo[7.2.0]undeca-1(9),4-dien-3-ol
| Internal ID | f328ff8a-dd70-43a4-972d-41f83d44b233 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4,7,7,10-tetramethylbicyclo[7.2.0]undeca-1(9),4-dien-3-ol |
| SMILES (Canonical) | CC1CC2=C1CC(CC=C(C(C2)O)C)(C)C |
| SMILES (Isomeric) | CC1CC2=C1CC(CC=C(C(C2)O)C)(C)C |
| InChI | InChI=1S/C15H24O/c1-10-5-6-15(3,4)9-13-11(2)7-12(13)8-14(10)16/h5,11,14,16H,6-9H2,1-4H3 |
| InChI Key | HKOYGJNJKYCWBP-UHFFFAOYSA-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 | 2.50 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,7,7,10-Tetramethylbicyclo[7.2.0]undeca-1(9),4-dien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/47710-tetramethylbicyclo720undeca-194-dien-3-ol.jpg "2D Structure of 4,7,7,10-Tetramethylbicyclo[7.2.0]undeca-1(9),4-dien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8944 | 89.44% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5575 | 55.75% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein substrate | - | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | - | 0.7888 | 78.88% |
| CYP2C19 inhibition | - | 0.6785 | 67.85% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.7413 | 74.13% |
| CYP2C8 inhibition | - | 0.8580 | 85.80% |
| CYP inhibitory promiscuity | - | 0.8710 | 87.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7724 | 77.24% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9638 | 96.38% |
| Eye irritation | + | 0.7969 | 79.69% |
| Skin irritation | + | 0.6582 | 65.82% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5992 | 59.92% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6009 | 60.09% |
| Acute Oral Toxicity (c) | III | 0.7445 | 74.45% |
| Estrogen receptor binding | - | 0.8878 | 88.78% |
| Androgen receptor binding | - | 0.8374 | 83.74% |
| Thyroid receptor binding | - | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.7526 | 75.26% |
| Aromatase binding | - | 0.6775 | 67.75% |
| PPAR gamma | - | 0.7062 | 70.62% |
| Honey bee toxicity | - | 0.9260 | 92.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 93.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.21% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.93% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.12% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75040817 |
| LOTUS | LTS0008192 |
| wikiData | Q105029837 |