Aigialone
| Internal ID | 711bfe31-d0c7-48d7-a72a-2dcc7387f594 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (2S,4S,5R,6S)-6-heptyl-4,5-dihydroxy-2,5-dimethyl-4,6-dihydrofuro[2,3-b]pyran-3-one |
| SMILES (Canonical) | CCCCCCCC1C(C(C2=C(O1)OC(C2=O)C)O)(C)O |
| SMILES (Isomeric) | CCCCCCC[C@H]1[C@]([C@H](C2=C(O1)O[C@H](C2=O)C)O)(C)O |
| InChI | InChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(18)12-13(17)10(2)20-15(12)21-11/h10-11,14,18-19H,4-9H2,1-3H3/t10-,11-,14-,16-/m0/s1 |
| InChI Key | YVCGKKHYXVEPMA-KHJVZFFJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O5 |
| Molecular Weight | 298.37 g/mol |
| Exact Mass | 298.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEBI:141361 |
| (2S,4S,5R,6S)-6-heptyl-4,5-dihydroxy-2,5-dimethyl-4,6-dihydrofuro(2,3-b)pyran-3-one |
| (2S,4S,5R,6S)-6-heptyl-4,5-dihydroxy-2,5-dimethyl-4,6-dihydrofuro[2,3-b]pyran-3-one |
| RefChem:915305 |
| 666735-72-4 |
| CHEMBL443698 |
| SCHEMBL31241383 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.5701 | 57.01% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7608 | 76.08% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.8883 | 88.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | - | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.5693 | 56.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | + | 0.5615 | 56.15% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.7164 | 71.64% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6163 | 61.63% |
| CYP2C8 inhibition | - | 0.8533 | 85.33% |
| CYP inhibitory promiscuity | - | 0.8949 | 89.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4750 | 47.50% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8513 | 85.13% |
| Skin irritation | + | 0.5832 | 58.32% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5869 | 58.69% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7594 | 75.94% |
| Acute Oral Toxicity (c) | III | 0.3574 | 35.74% |
| Estrogen receptor binding | + | 0.6709 | 67.09% |
| Androgen receptor binding | + | 0.5996 | 59.96% |
| Thyroid receptor binding | + | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | + | 0.7791 | 77.91% |
| Aromatase binding | - | 0.6032 | 60.32% |
| PPAR gamma | + | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.9349 | 93.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7368 | 73.68% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 91.83% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.98% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.29% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.03% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.08% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.96% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.87% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.42% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.10% | 93.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.15% | 92.88% |
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 | 10379937 |
| LOTUS | LTS0165052 |
| wikiData | Q105365176 |