6-(1,3-dihydroxypropan-2-ylidene)-5-hydroxy-4,4a-dimethyl-4,5-dihydro-3H-naphthalen-2-one
| Internal ID | d1917d6a-76dc-4b53-92d1-cf8be4ab3b08 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 6-(1,3-dihydroxypropan-2-ylidene)-5-hydroxy-4,4a-dimethyl-4,5-dihydro-3H-naphthalen-2-one |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(C(C(=C(CO)CO)C=C2)O)C |
| SMILES (Isomeric) | CC1CC(=O)C=C2C1(C(C(=C(CO)CO)C=C2)O)C |
| InChI | InChI=1S/C15H20O4/c1-9-5-12(18)6-11-3-4-13(10(7-16)8-17)14(19)15(9,11)2/h3-4,6,9,14,16-17,19H,5,7-8H2,1-2H3 |
| InChI Key | LBLNVMDVXJLEOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.6910 | 69.10% |
| Blood Brain Barrier | + | 0.5141 | 51.41% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7218 | 72.18% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9049 | 90.49% |
| BSEP inhibitior | - | 0.7495 | 74.95% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.6432 | 64.32% |
| CYP3A4 substrate | + | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.7923 | 79.23% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.7173 | 71.73% |
| CYP2C8 inhibition | - | 0.9435 | 94.35% |
| CYP inhibitory promiscuity | - | 0.6382 | 63.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7230 | 72.30% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4595 | 45.95% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5487 | 54.87% |
| skin sensitisation | - | 0.7996 | 79.96% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.6022 | 60.22% |
| Estrogen receptor binding | + | 0.6208 | 62.08% |
| Androgen receptor binding | + | 0.5391 | 53.91% |
| Thyroid receptor binding | - | 0.5051 | 50.51% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9336 | 93.36% |
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 | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.65% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.22% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.92% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163030034 |
| LOTUS | LTS0164481 |
| wikiData | Q104170789 |