2-Heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
| Internal ID | 15bad3b8-243a-4d39-ab69-94422bf7d7ce |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| SMILES (Canonical) | CCCCCCC(=O)C1CCC2=C(O1)CCC(C2=O)O |
| SMILES (Isomeric) | CCCCCCC(=O)C1CCC2=C(O1)CCC(C2=O)O |
| InChI | InChI=1S/C16H24O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h13,15,18H,2-10H2,1H3 |
| InChI Key | LGADEQBKEQFPDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5976 | 59.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6974 | 69.74% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8866 | 88.66% |
| BSEP inhibitior | - | 0.5277 | 52.77% |
| P-glycoprotein inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein substrate | - | 0.7598 | 75.98% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | + | 0.5082 | 50.82% |
| CYP2C9 inhibition | - | 0.9293 | 92.93% |
| CYP2C19 inhibition | - | 0.7882 | 78.82% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8507 | 85.07% |
| CYP2C8 inhibition | - | 0.8765 | 87.65% |
| CYP inhibitory promiscuity | - | 0.8966 | 89.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.5353 | 53.53% |
| Skin irritation | + | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5549 | 55.49% |
| skin sensitisation | - | 0.8285 | 82.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4512 | 45.12% |
| Acute Oral Toxicity (c) | III | 0.4222 | 42.22% |
| Estrogen receptor binding | + | 0.6240 | 62.40% |
| Androgen receptor binding | + | 0.5526 | 55.26% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4706 | 47.06% |
| Aromatase binding | - | 0.7324 | 73.24% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.9684 | 96.84% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7823 | 78.23% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.68% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.53% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.25% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.11% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.51% | 98.03% |
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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| PubChem | 163099770 |
| LOTUS | LTS0245478 |
| wikiData | Q104170908 |