1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-2-ol
| Internal ID | 401b3094-4753-482f-9857-0d9e9772c089 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | 1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-2-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C2CC(C2CC1)(C)CC(C=C(C)C)O |
| SMILES (Isomeric) | CC1=CCCC(=C)C2CC(C2CC1)(C)CC(C=C(C)C)O |
| InChI | InChI=1S/C20H32O/c1-14(2)11-17(21)12-20(5)13-18-16(4)8-6-7-15(3)9-10-19(18)20/h7,11,17-19,21H,4,6,8-10,12-13H2,1-3,5H3 |
| InChI Key | LUOWJVIXKXXKJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1-610-dimethyl-2-methylidene-10-bicyclo720undec-5-enyl-4-methylpent-3-en-2-ol.jpg "2D Structure of 1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.8217 | 82.17% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7082 | 70.82% |
| P-glycoprotein inhibitior | - | 0.7552 | 75.52% |
| P-glycoprotein substrate | - | 0.8091 | 80.91% |
| CYP3A4 substrate | + | 0.5929 | 59.29% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7442 | 74.42% |
| CYP2C9 inhibition | - | 0.6243 | 62.43% |
| CYP2C19 inhibition | - | 0.6035 | 60.35% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.5831 | 58.31% |
| CYP2C8 inhibition | + | 0.5227 | 52.27% |
| CYP inhibitory promiscuity | - | 0.8168 | 81.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9373 | 93.73% |
| Eye irritation | - | 0.8141 | 81.41% |
| Skin irritation | + | 0.6517 | 65.17% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3700 | 37.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8024 | 80.24% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.8716 | 87.16% |
| Estrogen receptor binding | - | 0.4845 | 48.45% |
| Androgen receptor binding | + | 0.5616 | 56.16% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | - | 0.6078 | 60.78% |
| PPAR gamma | - | 0.5630 | 56.30% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9563 | 95.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.14% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.45% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.39% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.84% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.05% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.60% | 91.19% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.53% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.33% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.05% | 89.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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 | 73799053 |
| LOTUS | LTS0256144 |
| wikiData | Q105157574 |