Neomarinone
| Internal ID | ecc2f1bc-2ecf-466f-a818-1762dd258a26 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2R,3S)-3-[(Z)-3-(1,2-dimethylcyclopentyl)but-2-enyl]-4,9-dihydroxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O5/c1-13-8-7-10-25(13,5)14(2)9-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h9,12-13,16,27-28H,7-8,10-11H2,1-6H3/b14-9-/t13?,16-,25?,26-/m1/s1 |
| InChI Key | GLYMAVAIGBFVIQ-JWKJSACTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H32O5 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.5265 | 52.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7786 | 77.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5814 | 58.14% |
| BSEP inhibitior | + | 0.7855 | 78.55% |
| P-glycoprotein inhibitior | - | 0.4781 | 47.81% |
| P-glycoprotein substrate | - | 0.5998 | 59.98% |
| CYP3A4 substrate | + | 0.6613 | 66.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.7111 | 71.11% |
| CYP2C9 inhibition | - | 0.5430 | 54.30% |
| CYP2C19 inhibition | - | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | + | 0.8436 | 84.36% |
| CYP2C8 inhibition | + | 0.4667 | 46.67% |
| CYP inhibitory promiscuity | + | 0.6356 | 63.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5094 | 50.94% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7889 | 78.89% |
| Skin irritation | - | 0.5604 | 56.04% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5372 | 53.72% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8021 | 80.21% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.3960 | 39.60% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.6342 | 63.42% |
| Thyroid receptor binding | + | 0.6576 | 65.76% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | + | 0.7971 | 79.71% |
| PPAR gamma | + | 0.8123 | 81.23% |
| Honey bee toxicity | - | 0.7906 | 79.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.34% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.79% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.01% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.30% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.06% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.29% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.61% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.77% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.45% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.84% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.09% | 91.49% |
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 | 10387641 |
| LOTUS | LTS0190204 |
| wikiData | Q105011446 |