F1839-B
| Internal ID | ddada064-2fc3-4739-9af0-0a2ae9c608c5 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-8'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO6/c1-11-6-7-16-22(2,3)19(28)15(27)10-23(16,4)24(11)9-13-14(26)8-12-17(18(13)31-24)21(30-5)25-20(12)29/h8,11,15-16,19,21,26-28H,6-7,9-10H2,1-5H3,(H,25,29)/t11-,15-,16+,19-,21?,23+,24-/m1/s1 |
| InChI Key | XWOBYGVFHSMINH-SSBFEFMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H33NO6 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.5937 | 59.37% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7014 | 70.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | + | 0.5831 | 58.31% |
| P-glycoprotein inhibitior | - | 0.6202 | 62.02% |
| P-glycoprotein substrate | + | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.6831 | 68.31% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | - | 0.6890 | 68.90% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.5464 | 54.64% |
| CYP2C8 inhibition | + | 0.5820 | 58.20% |
| CYP inhibitory promiscuity | - | 0.8483 | 84.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4676 | 46.76% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6047 | 60.47% |
| skin sensitisation | - | 0.8496 | 84.96% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.4845 | 48.45% |
| Estrogen receptor binding | + | 0.7442 | 74.42% |
| Androgen receptor binding | + | 0.7366 | 73.66% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.7991 | 79.91% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.7551 | 75.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9271 | 92.71% |
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 | 99.12% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.31% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.89% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.24% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.72% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.55% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.00% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.89% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.52% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.04% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.15% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.45% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.82% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.67% | 93.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.35% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.64% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.24% | 91.07% |
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 | 10320545 |
| LOTUS | LTS0160067 |
| wikiData | Q77380614 |