(4S,5R)-4-hydroxy-5-[(9R)-9-hydroxydeca-1,3,5,7-tetraynyl]oxolan-2-one
| Internal ID | e40a00a9-e300-4e3d-b073-035c2ba06e5c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,5R)-4-hydroxy-5-[(9R)-9-hydroxydeca-1,3,5,7-tetraynyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O4/c1-11(15)8-6-4-2-3-5-7-9-13-12(16)10-14(17)18-13/h11-13,15-16H,10H2,1H3/t11-,12+,13-/m1/s1 |
| InChI Key | JGNOFHWWYWPHIP-FRRDWIJNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H10O4 |
| Molecular Weight | 242.23 g/mol |
| Exact Mass | 242.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,5R)-4-hydroxy-5-[(9R)-9-hydroxydeca-1,3,5,7-tetraynyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s5r-4-hydroxy-5-9r-9-hydroxydeca-1357-tetraynyloxolan-2-one.jpg "2D Structure of (4S,5R)-4-hydroxy-5-[(9R)-9-hydroxydeca-1,3,5,7-tetraynyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8993 | 89.93% |
| Caco-2 | - | 0.9353 | 93.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein substrate | - | 0.9037 | 90.37% |
| CYP3A4 substrate | - | 0.5518 | 55.18% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.9687 | 96.87% |
| CYP2C19 inhibition | - | 0.9524 | 95.24% |
| CYP2D6 inhibition | - | 0.9704 | 97.04% |
| CYP1A2 inhibition | - | 0.8987 | 89.87% |
| CYP2C8 inhibition | - | 0.9724 | 97.24% |
| CYP inhibitory promiscuity | - | 0.9573 | 95.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5486 | 54.86% |
| Eye corrosion | - | 0.7393 | 73.93% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.5668 | 56.68% |
| Skin corrosion | - | 0.6072 | 60.72% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6966 | 69.66% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6736 | 67.36% |
| Acute Oral Toxicity (c) | III | 0.4372 | 43.72% |
| Estrogen receptor binding | - | 0.6152 | 61.52% |
| Androgen receptor binding | - | 0.6100 | 61.00% |
| Thyroid receptor binding | + | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | + | 0.6117 | 61.17% |
| Aromatase binding | - | 0.5571 | 55.71% |
| PPAR gamma | - | 0.5803 | 58.03% |
| Honey bee toxicity | - | 0.8997 | 89.97% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.7710 | 77.10% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.81% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.05% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.85% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.40% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
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 | 163193009 |
| LOTUS | LTS0069666 |
| wikiData | Q105127564 |