Isomarinone
| Internal ID | a45b3524-6252-41e3-b0fc-36201327cc3c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (4aR,5S,12bS)-9-bromo-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[3,2-c]isochromene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27BrO5/c1-12(2)6-5-9-25(4)16-8-7-13(3)10-14(16)19-21(28)15-11-17(27)20(26)22(29)18(15)23(30)24(19)31-25/h6,10-11,14,16,27,29H,5,7-9H2,1-4H3/t14-,16+,25-/m0/s1 |
| InChI Key | XCPLWPFXHVVETA-JCIOZEIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H27BrO5 |
| Molecular Weight | 487.40 g/mol |
| Exact Mass | 486.10419 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.5408 | 54.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7334 | 73.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.4792 | 47.92% |
| P-glycoprotein substrate | - | 0.6568 | 65.68% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.7320 | 73.20% |
| CYP2C9 inhibition | - | 0.6029 | 60.29% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.8701 | 87.01% |
| CYP1A2 inhibition | - | 0.5913 | 59.13% |
| CYP2C8 inhibition | + | 0.6358 | 63.58% |
| CYP inhibitory promiscuity | - | 0.5743 | 57.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9021 | 90.21% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8519 | 85.19% |
| Skin irritation | - | 0.6833 | 68.33% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7378 | 73.78% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6507 | 65.07% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | + | 0.7757 | 77.57% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | - | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.8721 | 87.21% |
| Aromatase binding | + | 0.7277 | 72.77% |
| PPAR gamma | + | 0.8145 | 81.45% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 99.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.77% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.45% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.92% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.28% | 94.75% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 89.81% | 97.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.73% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.69% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.27% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.26% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.60% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.57% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.26% | 93.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.83% | 93.40% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.72% | 95.93% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.46% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.63% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.92% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.80% | 93.99% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.14% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
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 | 10074175 |
| LOTUS | LTS0043376 |
| wikiData | Q75069648 |