5-Benzyl-2a-hydroxy-2-(6-hydroxy-4-methyl-5-oxohept-1-enyl)-6,6a-dimethyl-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-3-one
| Internal ID | 6cc67271-1cab-4076-be76-640f1f520d57 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-benzyl-2a-hydroxy-2-(6-hydroxy-4-methyl-5-oxohept-1-enyl)-6,6a-dimethyl-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO5/c1-14(21(28)16(3)27)9-8-12-18-22-24(4,31-22)15(2)20-19(26-23(29)25(18,20)30)13-17-10-6-5-7-11-17/h5-8,10-12,14-16,18-20,22,27,30H,9,13H2,1-4H3,(H,26,29) |
| InChI Key | NBVORADFJOAZAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO5 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Benzyl-2a-hydroxy-2-(6-hydroxy-4-methyl-5-oxohept-1-enyl)-6,6a-dimethyl-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b45d5fa0-8034-11ee-93b6-a1ec1f8de985.jpg "2D Structure of 5-Benzyl-2a-hydroxy-2-(6-hydroxy-4-methyl-5-oxohept-1-enyl)-6,6a-dimethyl-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8558 | 85.58% |
| Caco-2 | - | 0.6825 | 68.25% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4355 | 43.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | - | 0.5449 | 54.49% |
| P-glycoprotein substrate | + | 0.5975 | 59.75% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.7870 | 78.70% |
| CYP2C9 inhibition | - | 0.7959 | 79.59% |
| CYP2C19 inhibition | - | 0.8179 | 81.79% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | + | 0.4461 | 44.61% |
| CYP inhibitory promiscuity | - | 0.5112 | 51.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4514 | 45.14% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6050 | 60.50% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8989 | 89.89% |
| Acute Oral Toxicity (c) | I | 0.4274 | 42.74% |
| Estrogen receptor binding | + | 0.6727 | 67.27% |
| Androgen receptor binding | + | 0.6266 | 62.66% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.5715 | 57.15% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7983 | 79.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.99% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.52% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.30% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.96% | 98.59% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.93% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.22% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74976179 |
| LOTUS | LTS0160874 |
| wikiData | Q104172279 |