[(1S,2S,4aR,8aR)-1-formyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 63cdc7af-c0b7-4fa4-b83d-78d5c4c32e03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S,4aR,8aR)-1-formyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O6/c1-12(2)14-9-16-19(4,10-15(14)23)8-7-17(21(16,6)25-11-22)26-18(24)20(5)13(3)27-20/h11,13,16-17H,7-10H2,1-6H3/t13-,16+,17-,19+,20-,21-/m0/s1 |
| InChI Key | ZECWNWQJWMQGJY-GFAHJZQKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,8aR)-1-formyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7c3ca2a0-870c-11ee-bdcd-6951b173c5dd.jpg "2D Structure of [(1S,2S,4aR,8aR)-1-formyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.7204 | 72.04% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7271 | 72.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | + | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7755 | 77.55% |
| P-glycoprotein inhibitior | - | 0.4705 | 47.05% |
| P-glycoprotein substrate | - | 0.8140 | 81.40% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.7608 | 76.08% |
| CYP2C9 inhibition | - | 0.8075 | 80.75% |
| CYP2C19 inhibition | - | 0.7490 | 74.90% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.6093 | 60.93% |
| CYP2C8 inhibition | - | 0.7316 | 73.16% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.5549 | 55.49% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6568 | 65.68% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6438 | 64.38% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5091 | 50.91% |
| Acute Oral Toxicity (c) | III | 0.5462 | 54.62% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.5657 | 56.57% |
| Thyroid receptor binding | + | 0.6520 | 65.20% |
| Glucocorticoid receptor binding | + | 0.6672 | 66.72% |
| Aromatase binding | + | 0.5691 | 56.91% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.29% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.11% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.81% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.37% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.33% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.64% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.31% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
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 | 162945671 |
| LOTUS | LTS0248962 |
| wikiData | Q105373095 |