6-hexyl-3'-[2-(3-hydroxy-5-methyloxolan-2-yl)ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione
| Internal ID | a120dd42-af26-4a10-b841-7325816fa4bd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | 6-hexyl-3'-[2-(3-hydroxy-5-methyloxolan-2-yl)ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3 |
| InChI Key | WDMFLGRPNWGRCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-hexyl-3'-[2-(3-hydroxy-5-methyloxolan-2-yl)ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a37de460-842d-11ee-8263-91ab28657fb6.jpg "2D Structure of 6-hexyl-3'-[2-(3-hydroxy-5-methyloxolan-2-yl)ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6312 | 63.12% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6783 | 67.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein inhibitior | + | 0.5863 | 58.63% |
| P-glycoprotein substrate | + | 0.6278 | 62.78% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.5472 | 54.72% |
| CYP2C9 inhibition | - | 0.9534 | 95.34% |
| CYP2C19 inhibition | - | 0.9360 | 93.60% |
| CYP2D6 inhibition | - | 0.9618 | 96.18% |
| CYP1A2 inhibition | - | 0.8622 | 86.22% |
| CYP2C8 inhibition | - | 0.5968 | 59.68% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | + | 0.6446 | 64.46% |
| Skin corrosion | - | 0.7558 | 75.58% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6097 | 60.97% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6022 | 60.22% |
| Acute Oral Toxicity (c) | III | 0.5262 | 52.62% |
| Estrogen receptor binding | + | 0.6713 | 67.13% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.6860 | 68.60% |
| Aromatase binding | - | 0.5426 | 54.26% |
| PPAR gamma | - | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7327 | 73.27% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.60% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.78% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.52% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.64% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.98% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.34% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.07% | 92.08% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.62% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.39% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815768 |
| LOTUS | LTS0146329 |
| wikiData | Q104200123 |