2-[3-(2,4,5,6,8,10-Hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl)-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione
| Internal ID | 664af10f-521e-47a9-9fe0-e4cc402ff757 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones |
| IUPAC Name | 2-[3-(2,4,5,6,8,10-hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl)-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO3/c1-15-12-27(5)13-17(3)24-22(16(2)14-28(24,6)18(15)4)19(27)9-10-21(30)23-25(31)20-8-7-11-29(20)26(23)32/h9-10,12-14,18-20,22,24,30H,7-8,11H2,1-6H3 |
| InChI Key | WDPIULZTNJKEMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO3 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[3-(2,4,5,6,8,10-Hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl)-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/76b90090-8597-11ee-85ff-d9a9b9c1fa70.jpg "2D Structure of 2-[3-(2,4,5,6,8,10-Hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl)-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5503 | 55.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.7000 | 70.00% |
| P-glycoprotein substrate | - | 0.5156 | 51.56% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.6403 | 64.03% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | - | 0.8211 | 82.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4997 | 49.97% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8274 | 82.74% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.8601 | 86.01% |
| Androgen receptor binding | + | 0.6908 | 69.08% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.7667 | 76.67% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4515 | 45.15% |
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 | 94.35% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.20% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.38% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.67% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.74% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.45% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.49% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.27% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.09% | 82.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.07% | 86.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.46% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.25% | 85.30% |
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 | 76181106 |
| LOTUS | LTS0058695 |
| wikiData | Q104200129 |