Decumbenone A
| Internal ID | dc1f2d4e-b451-42e3-bd90-640eba03d96a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones |
| IUPAC Name | 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one |
| SMILES (Canonical) | CC1CC(C2C(=C1)C=CC(C2(C)C(=O)CCO)(C)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O)O |
| InChI | InChI=1S/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3/t10-,12+,14-,15-,16-/m1/s1 |
| InChI Key | KPUOKNHMWKNLJE-LIDJKPORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 1-(2,8-Dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3-hydroxy-1-propanone |
| 1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl]-3-hydroxypropan-1-one |
| 1-(2,8-Dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-3-hydroxy-propan-1-one |
| 1-propanone, 1-[(1R,2R,6S,8S,8aS)-1,2,6,7,8,8a-hexahydro-2,8-dihydroxy-1,2,6-trimethyl-1-naphthalenyl]-3-hydroxy- |
| InChI=1/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3/t10-,12+,14-,15-,16-/m1/s |
| rel-1-[(1R,2R,6S,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6461 | 64.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5723 | 57.23% |
| BSEP inhibitior | - | 0.6274 | 62.74% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.5737 | 57.37% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.8762 | 87.62% |
| CYP2C19 inhibition | - | 0.8849 | 88.49% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.7132 | 71.32% |
| CYP2C8 inhibition | - | 0.8170 | 81.70% |
| CYP inhibitory promiscuity | - | 0.7866 | 78.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | + | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6002 | 60.02% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.8372 | 83.72% |
| Estrogen receptor binding | - | 0.6594 | 65.94% |
| Androgen receptor binding | - | 0.5162 | 51.62% |
| Thyroid receptor binding | + | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | - | 0.5125 | 51.25% |
| Aromatase binding | - | 0.5603 | 56.03% |
| PPAR gamma | - | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 97.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.19% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.55% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.10% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.72% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 636563 |
| LOTUS | LTS0241813 |
| wikiData | Q105144387 |