(4R,4aR,5R,6R)-3-(1,3-dihydroxypropan-2-ylidene)-4,6-dihydroxy-4a,5-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
| Internal ID | 3a7c1cf8-4b5c-4a4a-8993-b20b6231bef6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,4aR,5R,6R)-3-(1,3-dihydroxypropan-2-ylidene)-4,6-dihydroxy-4a,5-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O5/c1-8-11(18)4-3-10-5-12(19)13(9(6-16)7-17)14(20)15(8,10)2/h5,8,11,14,16-18,20H,3-4,6-7H2,1-2H3/t8-,11+,14-,15+/m0/s1 |
| InChI Key | GLCKQSNVEOKMHR-JWTAOEPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.5971 | 59.71% |
| Blood Brain Barrier | + | 0.5299 | 52.99% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7074 | 70.74% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6714 | 67.14% |
| BSEP inhibitior | - | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein substrate | - | 0.7005 | 70.05% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8890 | 88.90% |
| CYP2C9 inhibition | - | 0.8545 | 85.45% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.8680 | 86.80% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | - | 0.9611 | 96.11% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4636 | 46.36% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7458 | 74.58% |
| Acute Oral Toxicity (c) | III | 0.7590 | 75.90% |
| Estrogen receptor binding | + | 0.7351 | 73.51% |
| Androgen receptor binding | + | 0.5801 | 58.01% |
| Thyroid receptor binding | + | 0.6733 | 67.33% |
| Glucocorticoid receptor binding | + | 0.6723 | 67.23% |
| Aromatase binding | - | 0.5699 | 56.99% |
| PPAR gamma | - | 0.5060 | 50.60% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7526 | 75.26% |
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 | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.23% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.84% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.55% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.62% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.85% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.09% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190169 |
| LOTUS | LTS0045937 |
| wikiData | Q105010780 |