Decumbenone B
| Internal ID | 6744825c-c224-4698-8a28-ae6789404933 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones |
| IUPAC Name | 1-[(1S,2S,4aS,6S,8R,8aR)-2,8-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,10-12,14,17-18,20H,5,7-9H2,1-3H3/t10-,11+,12+,14-,15-,16-/m0/s1 |
| InChI Key | VAJNXMAFOMJOFB-JKXTYNSWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.7596 | 75.96% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6412 | 64.12% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6223 | 62.23% |
| BSEP inhibitior | - | 0.6365 | 63.65% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.6818 | 68.18% |
| CYP3A4 substrate | + | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.6029 | 60.29% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.9083 | 90.83% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.6847 | 68.47% |
| CYP2C8 inhibition | - | 0.8832 | 88.32% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | + | 0.5088 | 50.88% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5474 | 54.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.8203 | 82.03% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.7653 | 76.53% |
| Estrogen receptor binding | - | 0.5467 | 54.67% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | - | 0.5798 | 57.98% |
| Aromatase binding | + | 0.5598 | 55.98% |
| PPAR gamma | - | 0.7830 | 78.30% |
| Honey bee toxicity | - | 0.6783 | 67.83% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.92% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.11% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.92% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.22% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584220 |
| LOTUS | LTS0012709 |
| wikiData | Q77281140 |