Selina-4(15),7(11)-dien-8-one
| Internal ID | 770f6bba-6ce2-458a-9522-5b38e6278ecb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4aS,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC(=C1CC2C(=C)CCCC2(CC1=O)C)C |
| SMILES (Isomeric) | CC(=C1C[C@H]2C(=C)CCC[C@@]2(CC1=O)C)C |
| InChI | InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15+/m0/s1 |
| InChI Key | NKGSEACIYQINQJ-DZGCQCFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL8018870 |
| AKOS040761387 |
| Selina-4(15),7(11)-dien-8-one |
| EUDESMA-4(14),7(11)-DIEN-8-ONE |
| Q63398002 |
| 54707-47-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8766 | 87.66% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5257 | 52.57% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | - | 0.2842 | 28.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7837 | 78.37% |
| P-glycoprotein inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein substrate | - | 0.9144 | 91.44% |
| CYP3A4 substrate | + | 0.5519 | 55.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8034 | 80.34% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.5423 | 54.23% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.7847 | 78.47% |
| CYP2C8 inhibition | - | 0.9528 | 95.28% |
| CYP inhibitory promiscuity | - | 0.8147 | 81.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | + | 0.9147 | 91.47% |
| Skin irritation | + | 0.6174 | 61.74% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4938 | 49.38% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.7225 | 72.25% |
| Estrogen receptor binding | - | 0.8735 | 87.35% |
| Androgen receptor binding | - | 0.6187 | 61.87% |
| Thyroid receptor binding | - | 0.6526 | 65.26% |
| Glucocorticoid receptor binding | - | 0.6819 | 68.19% |
| Aromatase binding | - | 0.7377 | 73.77% |
| PPAR gamma | - | 0.7901 | 79.01% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.07% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.19% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.58% | 97.05% |
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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| PubChem | 13986100 |
| NPASS | NPC53966 |
| LOTUS | LTS0048342 |
| wikiData | Q105345602 |