(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
| Internal ID | c4f648c4-a7af-4f2e-83b8-1df71279252e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1C(CCC2=CC(=O)C(=C(C)C)CC12C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C |
| InChI | InChI=1S/C17H24O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h8,11,16H,6-7,9H2,1-5H3/t11-,16-,17+/m0/s1 |
| InChI Key | RIMSRWLZAHVEPH-MZPVMMEZSA-N |
| Popularity | 1 reference 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 | 3.30 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8661 | 86.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8589 | 85.89% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | - | 0.7975 | 79.75% |
| P-glycoprotein substrate | - | 0.8628 | 86.28% |
| CYP3A4 substrate | + | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7915 | 79.15% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.9087 | 90.87% |
| CYP2C8 inhibition | - | 0.8578 | 85.78% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5028 | 50.28% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7703 | 77.03% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4163 | 41.63% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | + | 0.5688 | 56.88% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.8644 | 86.44% |
| Estrogen receptor binding | + | 0.5520 | 55.20% |
| Androgen receptor binding | - | 0.5266 | 52.66% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.5667 | 56.67% |
| Aromatase binding | - | 0.7493 | 74.93% |
| PPAR gamma | - | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.04% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.53% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.96% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.36% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.78% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102400871 |
| LOTUS | LTS0126330 |
| wikiData | Q77573789 |