Somaliensene A
| Internal ID | 55e377fd-8756-4ab6-8597-5353812c79da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,5S,6R)-2,6-dimethyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]bicyclo[3.1.1]hept-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-17-25(6)23-16-15-22(5)24(25)18-23/h10,12,14-15,23-24H,7-9,11,13,16-18H2,1-6H3/b20-12+,21-14+/t23-,24-,25+/m0/s1 |
| InChI Key | VJINTGNFGLYKKX-LMVZUQRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40 |
| Molecular Weight | 340.60 g/mol |
| Exact Mass | 340.313001276 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 8.18 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8194 | 81.94% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.8742 | 87.42% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.6094 | 60.94% |
| P-glycoprotein substrate | - | 0.7262 | 72.62% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7706 | 77.06% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.7527 | 75.27% |
| CYP2C19 inhibition | - | 0.7010 | 70.10% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8396 | 83.96% |
| CYP2C8 inhibition | - | 0.8097 | 80.97% |
| CYP inhibitory promiscuity | - | 0.5943 | 59.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4693 | 46.93% |
| Eye corrosion | - | 0.9071 | 90.71% |
| Eye irritation | - | 0.8898 | 88.98% |
| Skin irritation | - | 0.5346 | 53.46% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9448 | 94.48% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | III | 0.8534 | 85.34% |
| Estrogen receptor binding | - | 0.6641 | 66.41% |
| Androgen receptor binding | - | 0.6586 | 65.86% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6288 | 62.88% |
| PPAR gamma | + | 0.8376 | 83.76% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.11% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.80% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.81% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.13% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.33% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589960 |
| LOTUS | LTS0262793 |
| wikiData | Q105287279 |