3-[1-Hydroxy-7-[2-[7-hydroxy-7-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-3-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
| Internal ID | 2f043d58-471c-4ca0-94ff-bc85ba2afdb2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 3-[1-hydroxy-7-[2-[7-hydroxy-7-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-3-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-12-16-22(21)14-8-4-6-10-18-26(38)28-30(40)24(20-36)34(2)32(28)42/h3-11,13-15,17-18,21-24,35-38H,12,16,19-20H2,1-2H3 |
| InChI Key | NMRXEMWZLVUIOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O8 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.24716611 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[1-Hydroxy-7-[2-[7-hydroxy-7-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-3-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d7314280-86c3-11ee-bbca-6d4424148e41.jpg "2D Structure of 3-[1-Hydroxy-7-[2-[7-hydroxy-7-[5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-3-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9135 | 91.35% |
| Caco-2 | - | 0.8333 | 83.33% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7718 | 77.18% |
| P-glycoprotein inhibitior | + | 0.7141 | 71.41% |
| P-glycoprotein substrate | - | 0.6522 | 65.22% |
| CYP3A4 substrate | + | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.8030 | 80.30% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8676 | 86.76% |
| CYP2C8 inhibition | - | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5860 | 58.60% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6662 | 66.62% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7510 | 75.10% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.5364 | 53.64% |
| Glucocorticoid receptor binding | + | 0.6245 | 62.45% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6947 | 69.47% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7888 | 78.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.67% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.11% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.00% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.80% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.63% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.92% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.29% | 91.11% |
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 | 76181424 |
| LOTUS | LTS0049941 |
| wikiData | Q104667531 |