Suberosenone
| Internal ID | 70ee6142-f941-4628-93cf-6168dcf1293b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,5S,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9,11-12H,2,5-8H2,1,3-4H3/t9-,11-,12-,15+/m0/s1 |
| InChI Key | JDGYVUJBJYXKSX-AVNXNWIJSA-N |
| Popularity | 5 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 | 4.10 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL504809 |
| (1S,5S,6S,9S)-9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7584 | 75.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | - | 0.2794 | 27.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.8826 | 88.26% |
| P-glycoprotein substrate | - | 0.9179 | 91.79% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.8896 | 88.96% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.7586 | 75.86% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.7176 | 71.76% |
| CYP2C8 inhibition | - | 0.9420 | 94.20% |
| CYP inhibitory promiscuity | - | 0.8649 | 86.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5200 | 52.00% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | + | 0.7539 | 75.39% |
| Skin irritation | + | 0.7341 | 73.41% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5969 | 59.69% |
| skin sensitisation | + | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6758 | 67.58% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | - | 0.7120 | 71.20% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7849 | 78.49% |
| Glucocorticoid receptor binding | - | 0.8462 | 84.62% |
| Aromatase binding | - | 0.7533 | 75.33% |
| PPAR gamma | - | 0.7955 | 79.55% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 93.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.34% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.59% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.46% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.04% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.82% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10465983 |
| LOTUS | LTS0152850 |
| wikiData | Q105125468 |