(3R,5S)-3-[(2E,4E,6E,8E,10E)-11-[(2S,3aS,5R,6R,6aS)-6-hydroxy-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione
| Internal ID | 296c0d61-70da-4466-b632-1b6c6e8557b5 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3R,5S)-3-[(2E,4E,6E,8E,10E)-11-[(2S,3aS,5R,6R,6aS)-6-hydroxy-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione |
| SMILES (Canonical) | CC1CC2C(O1)C(C(O2)C=CC=CC=CC=CC=CC(=O)C3C(=O)C(N(C3=O)C)C(C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@H](O1)[C@@H]([C@H](O2)/C=C/C=C/C=C/C=C/C=C/C(=O)[C@@H]3C(=O)[C@@H](N(C3=O)C)C(C)C)O |
| InChI | InChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-23,25,29H,15H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+/t17-,19+,20-,21+,22-,23+,25+/m0/s1 |
| InChI Key | JATDWDTVGLHZJG-BQVGOMCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO6 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3R,5S)-3-[(2E,4E,6E,8E,10E)-11-[(2S,3aS,5R,6R,6aS)-6-hydroxy-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3a3c5560-8631-11ee-aa7c-015d1f7a9eec.jpg "2D Structure of (3R,5S)-3-[(2E,4E,6E,8E,10E)-11-[(2S,3aS,5R,6R,6aS)-6-hydroxy-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8649 | 86.49% |
| Caco-2 | - | 0.6386 | 63.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4286 | 42.86% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8811 | 88.11% |
| P-glycoprotein inhibitior | + | 0.6827 | 68.27% |
| P-glycoprotein substrate | - | 0.6397 | 63.97% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.9459 | 94.59% |
| CYP2C9 inhibition | - | 0.9328 | 93.28% |
| CYP2C19 inhibition | - | 0.9215 | 92.15% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8790 | 87.90% |
| CYP2C8 inhibition | - | 0.8385 | 83.85% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.6369 | 63.69% |
| Androgen receptor binding | - | 0.5854 | 58.54% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.6312 | 63.12% |
| Aromatase binding | - | 0.5345 | 53.45% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5834 | 58.34% |
| Fish aquatic toxicity | - | 0.7330 | 73.30% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.30% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.61% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.84% | 89.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.65% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.99% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.54% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
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 | 163026327 |
| LOTUS | LTS0158862 |
| wikiData | Q105124033 |