4,5,8-Trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
| Internal ID | 6b8af214-2dc5-42eb-8bb5-937a8e29584d |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-15-13-17(21)16(20)11-10-14(19)12-18(22)23-15/h10-11,14-17,19-21H,2-9,12-13H2,1H3 |
| InChI Key | VKFBQLMPTJTKBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9282 | 92.82% |
| Caco-2 | - | 0.7286 | 72.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5699 | 56.99% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8129 | 81.29% |
| P-glycoprotein inhibitior | - | 0.8791 | 87.91% |
| P-glycoprotein substrate | - | 0.6643 | 66.43% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.6139 | 61.39% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.6336 | 63.36% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.6952 | 69.52% |
| CYP2C8 inhibition | - | 0.8314 | 83.14% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6888 | 68.88% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8379 | 83.79% |
| Skin irritation | + | 0.5162 | 51.62% |
| Skin corrosion | - | 0.8789 | 87.89% |
| Ames mutagenesis | - | 0.8378 | 83.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5098 | 50.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5319 | 53.19% |
| skin sensitisation | - | 0.7827 | 78.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5923 | 59.23% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | - | 0.6685 | 66.85% |
| Thyroid receptor binding | + | 0.6907 | 69.07% |
| Glucocorticoid receptor binding | + | 0.7463 | 74.63% |
| Aromatase binding | - | 0.6573 | 65.73% |
| PPAR gamma | - | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7834 | 78.34% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 | 94.88% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.23% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.50% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.78% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.12% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.55% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76526455 |
| LOTUS | LTS0150061 |
| wikiData | Q104199539 |