2-[[(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-en-1-yl]methyl]-4,5-dimethylcyclopent-4-ene-1,3-dione
| Internal ID | b9f375f3-33ad-4095-8198-3d885e9511d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 2-[[(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-en-1-yl]methyl]-4,5-dimethylcyclopent-4-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O3/c1-7-8(2)14(17)11(5)12(7)6-13-15(18)9(3)10(4)16(13)19/h12-13H,5-6H2,1-4H3/t12-/m0/s1 |
| InChI Key | LTWZSFYXGKAWCC-LBPRGKRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O3 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[[(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-en-1-yl]methyl]-4,5-dimethylcyclopent-4-ene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9e21f680-83a7-11ee-886b-a323c5b3f330.jpg "2D Structure of 2-[[(1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-en-1-yl]methyl]-4,5-dimethylcyclopent-4-ene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6840 | 68.40% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein inhibitior | - | 0.9092 | 90.92% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | - | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8470 | 84.70% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.7507 | 75.07% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.7214 | 72.14% |
| CYP2C8 inhibition | - | 0.9600 | 96.00% |
| CYP inhibitory promiscuity | - | 0.7375 | 73.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.5804 | 58.04% |
| Eye corrosion | - | 0.7935 | 79.35% |
| Eye irritation | - | 0.5843 | 58.43% |
| Skin irritation | + | 0.6582 | 65.82% |
| Skin corrosion | - | 0.8044 | 80.44% |
| Ames mutagenesis | - | 0.5908 | 59.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6806 | 68.06% |
| skin sensitisation | + | 0.7212 | 72.12% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6894 | 68.94% |
| Acute Oral Toxicity (c) | II | 0.5246 | 52.46% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6748 | 67.48% |
| Thyroid receptor binding | - | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | - | 0.7661 | 76.61% |
| Aromatase binding | - | 0.7770 | 77.70% |
| PPAR gamma | - | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 91.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162877884 |
| LOTUS | LTS0118122 |
| wikiData | Q105157243 |