(1S,10R,11S,14S,18S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),5-diene-4,7-dione
| Internal ID | efe97f47-5331-4a4e-ad1b-f8560a410dbc |
| Taxonomy | Organic acids and derivatives > Vinylogous esters |
| IUPAC Name | (1S,10R,11S,14S,18S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),5-diene-4,7-dione |
| SMILES (Canonical) | CC1CCC2(C3C1(CC4=C(C(=O)C=C(C4=O)OC)OC3CCC2=C)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@@H]3[C@@]1(CC4=C(C(=O)C=C(C4=O)OC)O[C@H]3CCC2=C)C)C |
| InChI | InChI=1S/C22H28O4/c1-12-6-7-16-20-21(12,3)9-8-13(2)22(20,4)11-14-18(24)17(25-5)10-15(23)19(14)26-16/h10,13,16,20H,1,6-9,11H2,2-5H3/t13-,16-,20+,21+,22+/m0/s1 |
| InChI Key | LJEVOAZTVFPDCO-LHZGEQPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,10R,11S,14S,18S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),5-diene-4,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6cf13b40-85af-11ee-83d3-1bf59f22c2cc.jpg "2D Structure of (1S,10R,11S,14S,18S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),5-diene-4,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8165 | 81.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6426 | 64.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.4671 | 46.71% |
| P-glycoprotein substrate | - | 0.7933 | 79.33% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.6463 | 64.63% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.8410 | 84.10% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.5839 | 58.39% |
| CYP2C8 inhibition | - | 0.6400 | 64.00% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8947 | 89.47% |
| Skin irritation | - | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7368 | 73.68% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7847 | 78.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5911 | 59.11% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.7375 | 73.75% |
| Androgen receptor binding | + | 0.6736 | 67.36% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.7673 | 76.73% |
| Honey bee toxicity | - | 0.6303 | 63.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL1871 | P10275 | Androgen Receptor | 95.92% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.72% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.12% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.76% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.49% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.76% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.75% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.25% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.33% | 85.31% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.37% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.35% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 12972980 |
| LOTUS | LTS0168851 |
| wikiData | Q105152522 |