Acremeremophilane O
| Internal ID | 98a781c0-b3cc-4c52-a0a4-73a00954ffc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5R,6S,7R)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-7-10-6-15(3)8(2)13(17)11(16)4-9(15)5-12(10)19-14(7)18/h4-5,8,11,13,16-17H,6H2,1-3H3/t8-,11+,13-,15+/m0/s1 |
| InChI Key | AMAJXAHZCGMNST-XHFWKOTNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4aR,5R,6S,7R)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo(f)(1)benzofuran-2-one |
| (4aR,5R,6S,7R)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one |
| RefChem:109329 |
| CHEMBL4591593 |
| CHEBI:227467 |
| (4aR,5R,6S,7R)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[][1]benzouran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.7475 | 74.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5830 | 58.30% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8073 | 80.73% |
| P-glycoprotein inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein substrate | - | 0.8645 | 86.45% |
| CYP3A4 substrate | + | 0.5589 | 55.89% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.7789 | 77.89% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | + | 0.5146 | 51.46% |
| CYP2C8 inhibition | - | 0.8870 | 88.70% |
| CYP inhibitory promiscuity | - | 0.5915 | 59.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.3710 | 37.10% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | + | 0.5219 | 52.19% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6562 | 65.62% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5459 | 54.59% |
| skin sensitisation | - | 0.7230 | 72.30% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5692 | 56.92% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | - | 0.6672 | 66.72% |
| Androgen receptor binding | + | 0.5388 | 53.88% |
| Thyroid receptor binding | - | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | - | 0.5698 | 56.98% |
| Aromatase binding | - | 0.6604 | 66.04% |
| PPAR gamma | + | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 95.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.29% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.74% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.22% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.42% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.66% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.66% | 97.09% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.41% | 97.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132520162 |
| LOTUS | LTS0093283 |
| wikiData | Q104914485 |