Suberosanone
| Internal ID | 3a9252e3-ac8a-4f45-bf06-d522a1467535 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15+/m0/s1 |
| InChI Key | KHINYKJYBNWSSP-IAGXKZSMSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one |
| CHEMBL513220 |
| CHEBI:195999 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6811 | 68.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein substrate | - | 0.8501 | 85.01% |
| CYP3A4 substrate | + | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.9389 | 93.89% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.9063 | 90.63% |
| CYP2D6 inhibition | - | 0.9668 | 96.68% |
| CYP1A2 inhibition | - | 0.7937 | 79.37% |
| CYP2C8 inhibition | - | 0.9464 | 94.64% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9074 | 90.74% |
| Eye irritation | + | 0.5808 | 58.08% |
| Skin irritation | + | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4664 | 46.64% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8714 | 87.14% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7325 | 73.25% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.5732 | 57.32% |
| Androgen receptor binding | + | 0.6401 | 64.01% |
| Thyroid receptor binding | - | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | - | 0.8494 | 84.94% |
| Aromatase binding | - | 0.7976 | 79.76% |
| PPAR gamma | - | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 | 95.10% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.33% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.14% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.33% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.33% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10353423 |
| LOTUS | LTS0190334 |
| wikiData | Q105141162 |