Acremeremophilane N
| Internal ID | af03e3f1-fe63-4679-923a-be5d3d694b63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C=C2C1(CC3=C(C(=O)OC3=C2)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](C(=O)C=C2[C@@]1(CC3=C(C(=O)OC3=C2)C)C)OC(=O)C |
| InChI | InChI=1S/C17H18O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,15H,7H2,1-4H3/t9-,15+,17+/m0/s1 |
| InChI Key | ZSXBMZOJKHRUNI-ABROLUODSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL4584608 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7551 | 75.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6313 | 63.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6859 | 68.59% |
| P-glycoprotein inhibitior | - | 0.6916 | 69.16% |
| P-glycoprotein substrate | - | 0.7765 | 77.65% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.6387 | 63.87% |
| CYP2C9 inhibition | - | 0.8750 | 87.50% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | + | 0.5264 | 52.64% |
| CYP2C8 inhibition | - | 0.7651 | 76.51% |
| CYP inhibitory promiscuity | + | 0.5227 | 52.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.3787 | 37.87% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8243 | 82.43% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6099 | 60.99% |
| skin sensitisation | - | 0.6494 | 64.94% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5291 | 52.91% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.7435 | 74.35% |
| Androgen receptor binding | + | 0.5834 | 58.34% |
| Thyroid receptor binding | - | 0.7214 | 72.14% |
| Glucocorticoid receptor binding | + | 0.6918 | 69.18% |
| Aromatase binding | + | 0.5561 | 55.61% |
| PPAR gamma | + | 0.6090 | 60.90% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.75% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.06% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.74% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.04% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132520168 |
| LOTUS | LTS0129478 |
| wikiData | Q105382777 |