4,7-Dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
| Internal ID | a86ac6ff-badc-424f-be09-6740111c087b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3 |
| InChI Key | YMOQABSTCGJNMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| MEGxm0_000030 |
| orb1681511 |
| ACon0_000572 |
| ACon1_001420 |
| CHEBI:182638 |
| AXB54302 |
| NCGC00180524-01 |
| NCGC00180524-02!4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5858 | 58.58% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8625 | 86.25% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5174 | 51.74% |
| BSEP inhibitior | - | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein substrate | - | 0.9016 | 90.16% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.6914 | 69.14% |
| CYP2C9 inhibition | - | 0.8465 | 84.65% |
| CYP2C19 inhibition | - | 0.9071 | 90.71% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.9017 | 90.17% |
| CYP inhibitory promiscuity | - | 0.9219 | 92.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7433 | 74.33% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8784 | 87.84% |
| Skin irritation | - | 0.5567 | 55.67% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7224 | 72.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7202 | 72.02% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5348 | 53.48% |
| skin sensitisation | - | 0.7541 | 75.41% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | III | 0.7469 | 74.69% |
| Estrogen receptor binding | - | 0.5605 | 56.05% |
| Androgen receptor binding | + | 0.6485 | 64.85% |
| Thyroid receptor binding | + | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | - | 0.4673 | 46.73% |
| Aromatase binding | - | 0.6801 | 68.01% |
| PPAR gamma | - | 0.7735 | 77.35% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.90% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.06% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.09% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.35% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.40% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23786298 |
| LOTUS | LTS0275346 |
| wikiData | Q104201850 |