(3S,4S,5S)-1-(furan-3-yl)-4,8-dimethylnon-7-ene-3,4,5-triol
| Internal ID | 6661e7cd-9796-4f57-8c59-d15dc4504e15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (3S,4S,5S)-1-(furan-3-yl)-4,8-dimethylnon-7-ene-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-11(2)4-6-13(16)15(3,18)14(17)7-5-12-8-9-19-10-12/h4,8-10,13-14,16-18H,5-7H2,1-3H3/t13-,14-,15+/m0/s1 |
| InChI Key | CMZDXVWBNDYBLY-SOUVJXGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 73.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8960 | 89.60% |
| Caco-2 | + | 0.5225 | 52.25% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4935 | 49.35% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5772 | 57.72% |
| P-glycoprotein inhibitior | - | 0.9216 | 92.16% |
| P-glycoprotein substrate | - | 0.7014 | 70.14% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.7304 | 73.04% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.6541 | 65.41% |
| CYP2C19 inhibition | - | 0.6453 | 64.53% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | - | 0.7245 | 72.45% |
| CYP2C8 inhibition | - | 0.7806 | 78.06% |
| CYP inhibitory promiscuity | - | 0.7270 | 72.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.6397 | 63.97% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4311 | 43.11% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6570 | 65.70% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6882 | 68.82% |
| Acute Oral Toxicity (c) | III | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.5447 | 54.47% |
| Androgen receptor binding | - | 0.6021 | 60.21% |
| Thyroid receptor binding | - | 0.6200 | 62.00% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.6661 | 66.61% |
| PPAR gamma | + | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6668 | 66.68% |
| Fish aquatic toxicity | + | 0.7629 | 76.29% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.90% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.24% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
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 | 101948832 |
| LOTUS | LTS0089592 |
| wikiData | Q104965409 |