3-[Hydroxy-(6-hydroxy-1,6-dimethyl-2-prop-1-enyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl)methylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
| Internal ID | c15cdb4b-cd92-4d2f-9bca-2c9ebfa8ae43 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 3-[hydroxy-(6-hydroxy-1,6-dimethyl-2-prop-1-enyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl)methylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO5/c1-5-6-14-8-7-13-11-21(2,28)10-9-15(13)22(14,3)19(26)17-18(25)16(12-24)23(4)20(17)27/h5-8,13-16,24,26,28H,9-12H2,1-4H3 |
| InChI Key | UBMMPGHGWNFULV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO5 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[Hydroxy-(6-hydroxy-1,6-dimethyl-2-prop-1-enyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl)methylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8fd559a0-86fa-11ee-a8b2-a13bc879358f.jpg "2D Structure of 3-[Hydroxy-(6-hydroxy-1,6-dimethyl-2-prop-1-enyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl)methylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.5322 | 53.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6893 | 68.93% |
| BSEP inhibitior | - | 0.5741 | 57.41% |
| P-glycoprotein inhibitior | - | 0.6366 | 63.66% |
| P-glycoprotein substrate | - | 0.6242 | 62.42% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9033 | 90.33% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8848 | 88.48% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8737 | 87.37% |
| CYP2C8 inhibition | - | 0.7122 | 71.22% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4759 | 47.59% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9898 | 98.98% |
| Skin irritation | - | 0.7413 | 74.13% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.5740 | 57.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5255 | 52.55% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6447 | 64.47% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.5579 | 55.79% |
| Androgen receptor binding | + | 0.5687 | 56.87% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.5602 | 56.02% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8262 | 82.62% |
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 | 96.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.61% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.14% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.86% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.61% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.90% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.31% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.99% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.89% | 90.24% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.69% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.80% | 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 | 163001271 |
| LOTUS | LTS0165861 |
| wikiData | Q104198025 |