3-[1-Hydroxy-7-[6-[7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
| Internal ID | b4cc8448-48e5-44af-a3b3-cb58468162b5 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 3-[1-hydroxy-7-[6-[7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO |
| SMILES (Isomeric) | CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO |
| InChI | InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40) |
| InChI Key | VMPLYMUPAYZMTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H34N2O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.23151605 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[1-Hydroxy-7-[6-[7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a8ea53f0-8620-11ee-b1a4-73dd99a93e68.jpg "2D Structure of 3-[1-Hydroxy-7-[6-[7-hydroxy-7-[5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]hepta-1,3,5-trienyl]cyclohex-2-en-1-yl]hepta-2,4,6-trienylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8217 | 82.17% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6704 | 67.04% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein inhibitior | + | 0.6898 | 68.98% |
| P-glycoprotein substrate | + | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6135 | 61.35% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.9538 | 95.38% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | - | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7025 | 70.25% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7446 | 74.46% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | + | 0.6904 | 69.04% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.6228 | 62.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6915 | 69.15% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8620 | 86.20% |
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 | 97.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.02% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.79% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.00% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.01% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.65% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.41% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163029753 |
| LOTUS | LTS0212864 |
| wikiData | Q104667619 |