2,4,5-Trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
| Internal ID | efba65dd-1f20-4905-9916-7b9b97401a59 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O7/c1-8(13)5(11)4(10)6(15-2)9(8,14)7(12)16-3/h10,13-14H,1-3H3/t8-,9-/m1/s1 |
| InChI Key | FGQFFODKJBQKCL-RKDXNWHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12O7 |
| Molecular Weight | 232.19 g/mol |
| Exact Mass | 232.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8011 | 80.11% |
| Caco-2 | - | 0.7587 | 75.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein substrate | - | 0.9368 | 93.68% |
| CYP3A4 substrate | - | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.9238 | 92.38% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | - | 0.9452 | 94.52% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8297 | 82.97% |
| Carcinogenicity (trinary) | Non-required | 0.5615 | 56.15% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | + | 0.6948 | 69.48% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6991 | 69.91% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.7390 | 73.90% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | IV | 0.4314 | 43.14% |
| Estrogen receptor binding | + | 0.5586 | 55.86% |
| Androgen receptor binding | - | 0.5666 | 56.66% |
| Thyroid receptor binding | - | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | - | 0.6992 | 69.92% |
| Aromatase binding | - | 0.7054 | 70.54% |
| PPAR gamma | - | 0.6956 | 69.56% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8235 | 82.35% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.34% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.10% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
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 | 139588561 |
| LOTUS | LTS0067587 |
| wikiData | Q104995016 |