2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol
| Internal ID | 0ea02a8f-bcec-4a7f-af28-452b147bd2f5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | 2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol |
| SMILES (Canonical) | CCCCCCCCCC1C(C2(C(CCC2(O1)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC1C(C2(C(CCC2(O1)O)O)O)O |
| InChI | InChI=1S/C16H30O5/c1-2-3-4-5-6-7-8-9-12-14(18)16(20)13(17)10-11-15(16,19)21-12/h12-14,17-20H,2-11H2,1H3 |
| InChI Key | NMSODLCWHSAFNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O5 |
| Molecular Weight | 302.41 g/mol |
| Exact Mass | 302.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/2-nonyl-3456-tetrahydro-2h-cyclopentabfuran-33a46a-tetrol.jpg "2D Structure of 2-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3,3a,4,6a-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8702 | 87.02% |
| Caco-2 | - | 0.6527 | 65.27% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8001 | 80.01% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | - | 0.7886 | 78.86% |
| CYP3A4 substrate | + | 0.5469 | 54.69% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.7051 | 70.51% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.6492 | 64.92% |
| CYP2C8 inhibition | - | 0.7817 | 78.17% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5923 | 59.23% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8931 | 89.31% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8648 | 86.48% |
| Ames mutagenesis | - | 0.9237 | 92.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6324 | 63.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5129 | 51.29% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.4419 | 44.19% |
| Estrogen receptor binding | + | 0.5476 | 54.76% |
| Androgen receptor binding | - | 0.5687 | 56.87% |
| Thyroid receptor binding | + | 0.6387 | 63.87% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | - | 0.6179 | 61.79% |
| PPAR gamma | - | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.9779 | 97.79% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7735 | 77.35% |
| Fish aquatic toxicity | + | 0.8662 | 86.62% |
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 | 95.27% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.85% | 92.86% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.19% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.47% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.60% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.80% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.98% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.42% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.12% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.01% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.60% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.79% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.39% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.27% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.55% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.19% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73123867 |
| LOTUS | LTS0007906 |
| wikiData | Q104172642 |