3-hydroxy-1-(5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propan-1-one
| Internal ID | 8293301f-8d13-46f4-971d-c411347fd587 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones |
| IUPAC Name | 3-hydroxy-1-(5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propan-1-one |
| SMILES (Canonical) | CC1CCC2C(C1O)C=CC(=C)C2C(=O)CCO |
| SMILES (Isomeric) | CC1CCC2C(C1O)C=CC(=C)C2C(=O)CCO |
| InChI | InChI=1S/C15H22O3/c1-9-3-6-12-11(5-4-10(2)15(12)18)14(9)13(17)7-8-16/h3,6,10-12,14-16,18H,1,4-5,7-8H2,2H3 |
| InChI Key | VERHFCHINWYQLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5565 | 55.65% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5063 | 50.63% |
| BSEP inhibitior | - | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.8201 | 82.01% |
| CYP3A4 substrate | + | 0.5591 | 55.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.6459 | 64.59% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.7192 | 71.92% |
| CYP2D6 inhibition | - | 0.8335 | 83.35% |
| CYP1A2 inhibition | - | 0.5978 | 59.78% |
| CYP2C8 inhibition | - | 0.8068 | 80.68% |
| CYP inhibitory promiscuity | - | 0.7870 | 78.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | - | 0.6963 | 69.63% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7839 | 78.39% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.7129 | 71.29% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | - | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.6381 | 63.81% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | - | 0.5056 | 50.56% |
| Aromatase binding | - | 0.8115 | 81.15% |
| PPAR gamma | - | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.8716 | 87.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7317 | 73.17% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.90% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.80% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.46% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162986692 |
| LOTUS | LTS0001601 |
| wikiData | Q104199291 |