2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
| Internal ID | 4eb15d85-54b9-4e0c-802f-09df6ea21833 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO6/c1-13-5-6-19-23(2,3)21(30)18(29)11-24(19,4)25(13)10-15-17(28)9-14-16(20(15)32-25)12-26(7-8-27)22(14)31/h9,13,18-19,21,27-30H,5-8,10-12H2,1-4H3 |
| InChI Key | PAILZINGRRXKCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO6 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one](https://plantaedb.com/storage/docs/compounds/2023/11/428b5500-8048-11ee-beaf-c5b696101ce7.jpg "2D Structure of 2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9519 | 95.19% |
| Caco-2 | - | 0.5247 | 52.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4978 | 49.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein substrate | + | 0.5549 | 55.49% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.7991 | 79.91% |
| CYP3A4 inhibition | + | 0.5288 | 52.88% |
| CYP2C9 inhibition | - | 0.8741 | 87.41% |
| CYP2C19 inhibition | - | 0.8168 | 81.68% |
| CYP2D6 inhibition | - | 0.8533 | 85.33% |
| CYP1A2 inhibition | - | 0.9515 | 95.15% |
| CYP2C8 inhibition | - | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | - | 0.9109 | 91.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5506 | 55.06% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | III | 0.6403 | 64.03% |
| Estrogen receptor binding | + | 0.6848 | 68.48% |
| Androgen receptor binding | + | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.5153 | 51.53% |
| Glucocorticoid receptor binding | + | 0.8099 | 80.99% |
| Aromatase binding | + | 0.7576 | 75.76% |
| PPAR gamma | + | 0.6286 | 62.86% |
| Honey bee toxicity | - | 0.7724 | 77.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8155 | 81.55% |
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 | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.80% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.14% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.22% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.88% | 96.77% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.94% | 94.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.48% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.36% | 98.46% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.47% | 85.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.15% | 95.83% |
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 | 85096341 |
| LOTUS | LTS0022560 |
| wikiData | Q104194141 |