Spirodihydrobenzofuranlactam V
| Internal ID | 3ee9f0a5-8914-4bc1-b9fc-d371be83aabf |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones > Phthalimides |
| IUPAC Name | 3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[3,2-f]isoindole]-5',7'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO5/c1-11-5-6-15-21(2,3)16(25)7-8-22(15,4)23(11)10-13-14(29-23)9-12-17(18(13)26)20(28)24-19(12)27/h9,11,15-16,25-26H,5-8,10H2,1-4H3,(H,24,27,28) |
| InChI Key | MOKUWDUXHMMMFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO5 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 2',4-dihydroxy-1',1',4'a,6'-tetramethyl-spiro[3H-furo[3,2-f]isoindole-2,5'-decalin]-5,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.5139 | 51.39% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7418 | 74.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7393 | 73.93% |
| BSEP inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.5850 | 58.50% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | - | 0.8120 | 81.20% |
| CYP2C9 inhibition | - | 0.7681 | 76.81% |
| CYP2C19 inhibition | - | 0.7456 | 74.56% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.7088 | 70.88% |
| CYP2C8 inhibition | + | 0.4625 | 46.25% |
| CYP inhibitory promiscuity | - | 0.7591 | 75.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8944 | 89.44% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4793 | 47.93% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7349 | 73.49% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | + | 0.6700 | 67.00% |
| Glucocorticoid receptor binding | + | 0.8234 | 82.34% |
| Aromatase binding | + | 0.7938 | 79.38% |
| PPAR gamma | + | 0.7245 | 72.45% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 99.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.04% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.99% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.34% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.02% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.29% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.03% | 95.64% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.14% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.45% | 96.21% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.79% | 86.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.89% | 91.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.19% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.39% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.96% | 92.88% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.91% | 88.84% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.27% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.22% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.22% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 469819 |
| LOTUS | LTS0234118 |
| wikiData | Q77489149 |