(5Z)-5-[(5R)-1,6-dihydroxy-5-methylhex-3-yn-2-ylidene]furan-2-one
| Internal ID | 1b6fa5d0-9a21-4070-889b-3d125af41ea7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5Z)-5-[(5R)-1,6-dihydroxy-5-methylhex-3-yn-2-ylidene]furan-2-one |
| SMILES (Canonical) | CC(CO)C#CC(=C1C=CC(=O)O1)CO |
| SMILES (Isomeric) | C[C@@H](CO)C#C/C(=C/1\C=CC(=O)O1)/CO |
| InChI | InChI=1S/C11H12O4/c1-8(6-12)2-3-9(7-13)10-4-5-11(14)15-10/h4-5,8,12-13H,6-7H2,1H3/b10-9-/t8-/m1/s1 |
| InChI Key | OHZIHJXRVSHUBQ-SREPSJJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(5R)-1,6-dihydroxy-5-methylhex-3-yn-2-ylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-5-5r-16-dihydroxy-5-methylhex-3-yn-2-ylidenefuran-2-one.jpg "2D Structure of (5Z)-5-[(5R)-1,6-dihydroxy-5-methylhex-3-yn-2-ylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9453 | 94.53% |
| Caco-2 | - | 0.6204 | 62.04% |
| Blood Brain Barrier | + | 0.7178 | 71.78% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6324 | 63.24% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8648 | 86.48% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.6888 | 68.88% |
| CYP2C8 inhibition | - | 0.9597 | 95.97% |
| CYP inhibitory promiscuity | - | 0.6677 | 66.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.4546 | 45.46% |
| Eye corrosion | - | 0.8989 | 89.89% |
| Eye irritation | - | 0.7398 | 73.98% |
| Skin irritation | - | 0.6382 | 63.82% |
| Skin corrosion | - | 0.8241 | 82.41% |
| Ames mutagenesis | - | 0.5881 | 58.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6632 | 66.32% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7950 | 79.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5239 | 52.39% |
| Acute Oral Toxicity (c) | III | 0.5605 | 56.05% |
| Estrogen receptor binding | - | 0.7509 | 75.09% |
| Androgen receptor binding | - | 0.7061 | 70.61% |
| Thyroid receptor binding | - | 0.6377 | 63.77% |
| Glucocorticoid receptor binding | + | 0.6079 | 60.79% |
| Aromatase binding | - | 0.6310 | 63.10% |
| PPAR gamma | - | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7090 | 70.90% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.39% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.82% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 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 | 162890355 |
| LOTUS | LTS0028946 |
| wikiData | Q105192401 |