Cuevaene D
| Internal ID | d8d627a1-7e67-46b9-96ab-94101199d693 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienamide |
| SMILES (Canonical) | CC(=CC1CCCC2=C1C3=C(O2)C=CC(=C3)O)C=C(C=CC(=O)N)OC |
| SMILES (Isomeric) | C/C(=C\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)N)\OC |
| InChI | InChI=1S/C21H23NO4/c1-13(11-16(25-2)7-9-20(22)24)10-14-4-3-5-19-21(14)17-12-15(23)6-8-18(17)26-19/h6-12,14,23H,3-5H2,1-2H3,(H2,22,24)/b9-7+,13-10+,16-11- |
| InChI Key | YPPBKUTVOZRTRY-LUGDWHTQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H23NO4 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 85.70 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (2E,4Z,6E)-7-(12-hydroxy-8-oxatricyclo(7.4.0.0,)trideca-1(9),2(7),10,12-tetraen-3-yl)-4-methoxy-6-methylhepta-2,4,6-trienimidate |
| (2E,4Z,6E)-7-{12-hydroxy-8-oxatricyclo[7.4.0.0,]trideca-1(9),2(7),10,12-tetraen-3-yl}-4-methoxy-6-methylhepta-2,4,6-trienimidate |
| RefChem:128761 |
| (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.5672 | 56.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6073 | 60.73% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8223 | 82.23% |
| OCT2 inhibitior | - | 0.7072 | 70.72% |
| BSEP inhibitior | + | 0.8673 | 86.73% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.5830 | 58.30% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.6237 | 62.37% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | + | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.5423 | 54.23% |
| CYP2C19 inhibition | - | 0.6349 | 63.49% |
| CYP2D6 inhibition | - | 0.8293 | 82.93% |
| CYP1A2 inhibition | + | 0.7217 | 72.17% |
| CYP2C8 inhibition | + | 0.7894 | 78.94% |
| CYP inhibitory promiscuity | + | 0.6043 | 60.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.4442 | 44.42% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.8203 | 82.03% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5401 | 54.01% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9158 | 91.58% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.9144 | 91.44% |
| Androgen receptor binding | + | 0.8643 | 86.43% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.8768 | 87.68% |
| Aromatase binding | + | 0.5945 | 59.45% |
| PPAR gamma | + | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8548 | 85.48% |
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 | 99.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.49% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.53% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.70% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.29% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102142747 |
| LOTUS | LTS0212883 |
| wikiData | Q77385719 |