Somaliensene B
| Internal ID | 51942e12-012f-441a-932a-acaa389173e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)25-18-16-23(5)17-19-25/h10,12,14,16,25H,6-9,11,13,15,17-19H2,1-5H3/b21-12+,22-14+/t25-/m1/s1 |
| InChI Key | BGFULIZGCATQRB-WWYOOSCYSA-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 | 8.90 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| (4S)-1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene |
| (4S)-1-methyl-4-((5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)cyclohexene |
| RefChem:184261 |
| (-)-somaliensene B |
| CHEBI:209277 |
| C22842 |
| (4S)-1-Methyl-4-[(5E,9E,13E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohex-1-en |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.7014 | 70.14% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3961 | 39.61% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8184 | 81.84% |
| P-glycoprotein inhibitior | + | 0.5942 | 59.42% |
| P-glycoprotein substrate | - | 0.8698 | 86.98% |
| CYP3A4 substrate | + | 0.5125 | 51.25% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8653 | 86.53% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7209 | 72.09% |
| CYP2C8 inhibition | - | 0.7563 | 75.63% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Warning | 0.5271 | 52.71% |
| Eye corrosion | + | 0.5313 | 53.13% |
| Eye irritation | - | 0.6658 | 66.58% |
| Skin irritation | + | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7274 | 72.74% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9332 | 93.32% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5804 | 58.04% |
| Acute Oral Toxicity (c) | III | 0.9084 | 90.84% |
| Estrogen receptor binding | - | 0.6969 | 69.69% |
| Androgen receptor binding | - | 0.7129 | 71.29% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | - | 0.5926 | 59.26% |
| Aromatase binding | + | 0.6011 | 60.11% |
| PPAR gamma | + | 0.8063 | 80.63% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 95.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.90% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.93% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.69% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.93% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
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 | 139589961 |
| LOTUS | LTS0272573 |
| wikiData | Q104935502 |