2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | f797ad10-5296-4cfb-bd98-c9db5431781e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1 |
| InChI Key | RYHRRJFIOGTROH-OAHLLOKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-3-methyl-6-1s-122-trimethyl-4-oxocyclopentylcyclohexa-25-diene-14-dione.jpg "2D Structure of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.7953 | 79.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9064 | 90.64% |
| BSEP inhibitior | - | 0.8021 | 80.21% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8297 | 82.97% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | - | 0.9811 | 98.11% |
| CYP inhibitory promiscuity | - | 0.8627 | 86.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8350 | 83.50% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | + | 0.8739 | 87.39% |
| Skin irritation | - | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6408 | 64.08% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5463 | 54.63% |
| skin sensitisation | - | 0.5695 | 56.95% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6736 | 67.36% |
| Acute Oral Toxicity (c) | III | 0.3899 | 38.99% |
| Estrogen receptor binding | + | 0.5494 | 54.94% |
| Androgen receptor binding | - | 0.6216 | 62.16% |
| Thyroid receptor binding | - | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.5435 | 54.35% |
| Aromatase binding | - | 0.6045 | 60.45% |
| PPAR gamma | - | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.9431 | 94.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.02% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.96% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.22% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101290449 |
| LOTUS | LTS0106291 |
| wikiData | Q105247598 |