[5-Benzyl-2-(6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate
| Internal ID | 6e7ffdd0-08a1-49d4-a124-d237f04e1e2d |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [5-benzyl-2-(6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate |
| SMILES (Canonical) | CC1C2C(NC(=O)C2(C(C3C1(O3)C)C=CCC(C)C(=O)C(C)(CC(OC)OC)O)OC(=O)OC)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC1C2C(NC(=O)C2(C(C3C1(O3)C)C=CCC(C)C(=O)C(C)(CC(OC)OC)O)OC(=O)OC)CC4=CC=CC=C4 |
| InChI | InChI=1S/C31H43NO9/c1-18(25(33)29(3,36)17-23(37-5)38-6)12-11-15-21-26-30(4,40-26)19(2)24-22(16-20-13-9-8-10-14-20)32-27(34)31(21,24)41-28(35)39-7/h8-11,13-15,18-19,21-24,26,36H,12,16-17H2,1-7H3,(H,32,34) |
| InChI Key | HIZYZLIYBVEMDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H43NO9 |
| Molecular Weight | 573.70 g/mol |
| Exact Mass | 573.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [5-Benzyl-2-(6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate](https://plantaedb.com/storage/docs/compounds/2023/11/a96bcc10-8457-11ee-b921-6b7ef5a92921.jpg "2D Structure of [5-Benzyl-2-(6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-enyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl] methyl carbonate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.7937 | 79.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4400 | 44.00% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8767 | 87.67% |
| P-glycoprotein inhibitior | + | 0.8190 | 81.90% |
| P-glycoprotein substrate | + | 0.7128 | 71.28% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.5442 | 54.42% |
| CYP2C9 inhibition | - | 0.8005 | 80.05% |
| CYP2C19 inhibition | - | 0.8114 | 81.14% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8516 | 85.16% |
| CYP2C8 inhibition | + | 0.7035 | 70.35% |
| CYP inhibitory promiscuity | - | 0.5557 | 55.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4514 | 45.14% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7622 | 76.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5514 | 55.14% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8289 | 82.89% |
| Acute Oral Toxicity (c) | I | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.6961 | 69.61% |
| Androgen receptor binding | + | 0.7162 | 71.62% |
| Thyroid receptor binding | + | 0.6625 | 66.25% |
| Glucocorticoid receptor binding | + | 0.8035 | 80.35% |
| Aromatase binding | + | 0.6675 | 66.75% |
| PPAR gamma | + | 0.6898 | 68.98% |
| Honey bee toxicity | - | 0.6662 | 66.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.40% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.25% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.94% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.88% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.75% | 97.25% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.15% | 94.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.00% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74976224 |
| LOTUS | LTS0236128 |
| wikiData | Q104167920 |