3,8-Dihydroxyfuran
| Internal ID | 1663c9fb-e7df-4657-ad1f-fa3395526fe7 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (4R,9S)-4,7,7-trimethyl-5,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-4,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-14(2)4-9-5-15(3,17)12-8-18-7-11(12)13(16)10(9)6-14/h7-10,13,16-17H,4-6H2,1-3H3/t9?,10?,13-,15+/m0/s1 |
| InChI Key | DVUNYSPYMVWYHH-YODWPWMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4R,9S)-4,7,7-trimethyl-5,5a,6,8,8a,9-hexahydroazuleno(5,6-c)furan-4,9-diol |
| (4R,9S)-4,7,7-trimethyl-5,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-4,9-diol |
| RefChem:91922 |
| CHEBI:208557 |
| (4R,9S)-4,7,7-trimethyl-5,5a,6,8,8a,9-hexahydroazuleno[5,6-c]uran-4,9-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7340 | 73.40% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5060 | 50.60% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6548 | 65.48% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.8262 | 82.62% |
| CYP3A4 substrate | + | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.6821 | 68.21% |
| CYP3A4 inhibition | - | 0.9506 | 95.06% |
| CYP2C9 inhibition | - | 0.7601 | 76.01% |
| CYP2C19 inhibition | - | 0.6905 | 69.05% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.6217 | 62.17% |
| CYP2C8 inhibition | - | 0.8402 | 84.02% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5201 | 52.01% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.7390 | 73.90% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5466 | 54.66% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.7285 | 72.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5438 | 54.38% |
| Acute Oral Toxicity (c) | III | 0.5725 | 57.25% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5128 | 51.28% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | - | 0.5890 | 58.90% |
| Aromatase binding | - | 0.5617 | 56.17% |
| PPAR gamma | - | 0.7563 | 75.63% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8659 | 86.59% |
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 | 93.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
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 | 139586933 |
| LOTUS | LTS0089532 |
| wikiData | Q77517621 |