(3S,10R)-1,4-epi-3,10-dihydroxyacorenone
| Internal ID | d2bc77ea-0b62-416e-8838-5ae2b810367d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,2S,4R,5S,10R)-2,10-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-8(2)11-6-12(16)10(4)15(11)7-13(17)9(3)5-14(15)18/h5,8,10-12,14,16,18H,6-7H2,1-4H3/t10-,11-,12+,14-,15-/m1/s1 |
| InChI Key | IRHOLWCLSBJOSB-GGUBGCTKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6761 | 67.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8044 | 80.44% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8750 | 87.50% |
| P-glycoprotein inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein substrate | - | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8746 | 87.46% |
| CYP2C9 inhibition | - | 0.8750 | 87.50% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.9403 | 94.03% |
| CYP2C8 inhibition | - | 0.9832 | 98.32% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | + | 0.6058 | 60.58% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4230 | 42.30% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5454 | 54.54% |
| skin sensitisation | + | 0.6065 | 60.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | - | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | - | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | - | 0.8486 | 84.86% |
| Aromatase binding | - | 0.8660 | 86.60% |
| PPAR gamma | - | 0.7640 | 76.40% |
| Honey bee toxicity | - | 0.8088 | 80.88% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.75% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.62% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.41% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.47% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.85% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.65% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132500218 |
| LOTUS | LTS0065853 |
| wikiData | Q105118848 |