Acremeremophilane H
| Internal ID | f63959bc-91a8-4481-83bb-c8447546fd7f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O3/c1-10(2)15-9-17(5)11(3)6-14(20-12(4)18)7-13(17)8-16(15)19/h8,11,14-15H,1,6-7,9H2,2-5H3/t11-,14+,15-,17+/m0/s1 |
| InChI Key | WPCVCYGPRDXBPB-MQVNZCODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate |
| ((2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl) acetate |
| RefChem:109322 |
| (2R,4S,4AR,6S)-4,4a-dimethyl-7-oxo-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl acetic acid |
| CHEMBL4569033 |
| CHEBI:227424 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6298 | 62.98% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7779 | 77.79% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8757 | 87.57% |
| P-glycoprotein inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein substrate | - | 0.7340 | 73.40% |
| CYP3A4 substrate | + | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.5196 | 51.96% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.5804 | 58.04% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.8595 | 85.95% |
| CYP2C8 inhibition | - | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.8614 | 86.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8656 | 86.56% |
| Carcinogenicity (trinary) | Non-required | 0.4872 | 48.72% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.7518 | 75.18% |
| Skin irritation | - | 0.5527 | 55.27% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5058 | 50.58% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5255 | 52.55% |
| skin sensitisation | + | 0.5161 | 51.61% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4711 | 47.11% |
| Acute Oral Toxicity (c) | III | 0.8209 | 82.09% |
| Estrogen receptor binding | - | 0.4811 | 48.11% |
| Androgen receptor binding | + | 0.5527 | 55.27% |
| Thyroid receptor binding | - | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | + | 0.5899 | 58.99% |
| Aromatase binding | - | 0.5050 | 50.50% |
| PPAR gamma | - | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.7402 | 74.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.22% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.11% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.61% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.78% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132520161 |
| LOTUS | LTS0017210 |
| wikiData | Q105309794 |