(5s)-5-Hydroxy-9-propyl-6-nonen-9-olide
| Internal ID | cc4f2be8-8ba3-4a1d-bd64-194105a262ac |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (4Z,6S)-6-hydroxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CCCC1CC=CC(CCCC(=O)O1)O |
| SMILES (Isomeric) | CCCC1C/C=C\[C@H](CCCC(=O)O1)O |
| InChI | InChI=1S/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3-/t10-,11?/m1/s1 |
| InChI Key | SQAZDQDTNRHIGZ-JDPKDGLESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O3 |
| Molecular Weight | 212.28 g/mol |
| Exact Mass | 212.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.6731 | 67.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4624 | 46.24% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8771 | 87.71% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.8605 | 86.05% |
| CYP3A4 substrate | - | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.7892 | 78.92% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.7765 | 77.65% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.6838 | 68.38% |
| CYP2C8 inhibition | - | 0.9531 | 95.31% |
| CYP inhibitory promiscuity | - | 0.9298 | 92.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.8761 | 87.61% |
| Eye irritation | + | 0.9433 | 94.33% |
| Skin irritation | + | 0.5150 | 51.50% |
| Skin corrosion | - | 0.8144 | 81.44% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6235 | 62.35% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5093 | 50.93% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5644 | 56.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6682 | 66.82% |
| Acute Oral Toxicity (c) | III | 0.6315 | 63.15% |
| Estrogen receptor binding | - | 0.8541 | 85.41% |
| Androgen receptor binding | - | 0.9383 | 93.83% |
| Thyroid receptor binding | - | 0.6955 | 69.55% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.9230 | 92.30% |
| PPAR gamma | - | 0.8443 | 84.43% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5632 | 56.32% |
| Fish aquatic toxicity | + | 0.8370 | 83.70% |
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 | 96.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.95% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101683455 |
| LOTUS | LTS0117360 |
| wikiData | Q105257743 |