(3R,6R)-dihydroxy-9,7(11)-dien-8-oxoeremophilane
| Internal ID | c63582e9-cad8-477e-8d3e-30eca11c421f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,4aR,5R,6R)-4,6-dihydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-8(2)13-12(17)7-10-5-6-11(16)9(3)15(10,4)14(13)18/h7,9,11,14,16,18H,5-6H2,1-4H3/t9-,11+,14-,15+/m0/s1 |
| InChI Key | NWZKOCPFFSDCBI-OCVOHJKQSA-N |
| Popularity | 2 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 | 1.70 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7853 | 78.53% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8496 | 84.96% |
| P-glycoprotein inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein substrate | - | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.5695 | 56.95% |
| CYP2C9 substrate | - | 0.7025 | 70.25% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.8043 | 80.43% |
| CYP2C19 inhibition | - | 0.7572 | 75.72% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.8102 | 81.02% |
| CYP2C8 inhibition | - | 0.9672 | 96.72% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4875 | 48.75% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | + | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4778 | 47.78% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | + | 0.5107 | 51.07% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6556 | 65.56% |
| Acute Oral Toxicity (c) | III | 0.4923 | 49.23% |
| Estrogen receptor binding | - | 0.5489 | 54.89% |
| Androgen receptor binding | + | 0.5249 | 52.49% |
| Thyroid receptor binding | + | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | - | 0.5706 | 57.06% |
| Aromatase binding | - | 0.6314 | 63.14% |
| PPAR gamma | - | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.31% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.85% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.36% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.96% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.91% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.26% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101911931 |
| LOTUS | LTS0058748 |
| wikiData | Q77386631 |