(6S,7R,9R)-6,7-dihydroxy-9-propylnon-4-eno-9-lactone
| Internal ID | 4baf3c54-84d9-438f-aaa4-d13a7ef54da0 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,4R,5S,6Z)-4,5-dihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c1-2-5-9-8-11(14)10(13)6-3-4-7-12(15)16-9/h3,6,9-11,13-14H,2,4-5,7-8H2,1H3/b6-3-/t9-,10+,11-/m1/s1 |
| InChI Key | OGGQXAHFTKUSHF-MQZCMQEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8814 | 88.14% |
| Caco-2 | + | 0.5508 | 55.08% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5921 | 59.21% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8481 | 84.81% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.8280 | 82.80% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.6990 | 69.90% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | - | 0.9365 | 93.65% |
| CYP inhibitory promiscuity | - | 0.9684 | 96.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8096 | 80.96% |
| Skin irritation | - | 0.5779 | 57.79% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7581 | 75.81% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6368 | 63.68% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6495 | 64.95% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | - | 0.7947 | 79.47% |
| Androgen receptor binding | - | 0.9066 | 90.66% |
| Thyroid receptor binding | - | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | - | 0.5176 | 51.76% |
| Aromatase binding | - | 0.9332 | 93.32% |
| PPAR gamma | - | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5432 | 54.32% |
| Fish aquatic toxicity | + | 0.9061 | 90.61% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.95% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.47% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
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 | 102231188 |
| LOTUS | LTS0017417 |
| wikiData | Q105191597 |