(1R)-1-[(1S,2S,5S,6S)-5,6-dihydroxy-2-[(E)-prop-1-enyl]cyclohex-3-en-1-yl]-1-hydroxypropan-2-one
| Internal ID | 7ac4be50-fa9d-4dc1-948f-e3abcecc2fe0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (1R)-1-[(1S,2S,5S,6S)-5,6-dihydroxy-2-[(E)-prop-1-enyl]cyclohex-3-en-1-yl]-1-hydroxypropan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8-12,14-16H,1-2H3/b4-3+/t8-,9-,10+,11-,12+/m0/s1 |
| InChI Key | ZUVDWANJVVXNTN-MTSQNZSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R)-1-[(1S,2S,5S,6S)-5,6-dihydroxy-2-[(E)-prop-1-enyl]cyclohex-3-en-1-yl]-1-hydroxypropan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r-1-1s2s5s6s-56-dihydroxy-2-e-prop-1-enylcyclohex-3-en-1-yl-1-hydroxypropan-2-one.jpg "2D Structure of (1R)-1-[(1S,2S,5S,6S)-5,6-dihydroxy-2-[(E)-prop-1-enyl]cyclohex-3-en-1-yl]-1-hydroxypropan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8897 | 88.97% |
| Caco-2 | - | 0.8303 | 83.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9830 | 98.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | - | 0.9583 | 95.83% |
| P-glycoprotein substrate | - | 0.8599 | 85.99% |
| CYP3A4 substrate | - | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.5842 | 58.42% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.9382 | 93.82% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.7898 | 78.98% |
| CYP2C8 inhibition | - | 0.9448 | 94.48% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.7132 | 71.32% |
| Eye corrosion | - | 0.8471 | 84.71% |
| Eye irritation | - | 0.9733 | 97.33% |
| Skin irritation | + | 0.6169 | 61.69% |
| Skin corrosion | - | 0.7280 | 72.80% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7583 | 75.83% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5275 | 52.75% |
| skin sensitisation | + | 0.6020 | 60.20% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | - | 0.8286 | 82.86% |
| Androgen receptor binding | - | 0.8377 | 83.77% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | - | 0.5617 | 56.17% |
| Aromatase binding | - | 0.8669 | 86.69% |
| PPAR gamma | - | 0.7312 | 73.12% |
| Honey bee toxicity | - | 0.7515 | 75.15% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7783 | 77.83% |
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 | 93.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.41% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.01% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.63% | 97.21% |
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 | 163185848 |
| LOTUS | LTS0140353 |
| wikiData | Q105384132 |