2-Hexa-1,3,5-trienyl-5-methyloxolan-3-ol
| Internal ID | f5fd53fe-e9de-48a5-9e76-f27da0e86c55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | 2-hexa-1,3,5-trienyl-5-methyloxolan-3-ol |
| SMILES (Canonical) | CC1CC(C(O1)C=CC=CC=C)O |
| SMILES (Isomeric) | CC1CC(C(O1)C=CC=CC=C)O |
| InChI | InChI=1S/C11H16O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9-12H,1,8H2,2H3 |
| InChI Key | XJOZSWBFUXEXNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O2 |
| Molecular Weight | 180.24 g/mol |
| Exact Mass | 180.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.7460 | 74.60% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4052 | 40.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | - | 0.9703 | 97.03% |
| P-glycoprotein substrate | - | 0.9035 | 90.35% |
| CYP3A4 substrate | - | 0.5327 | 53.27% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.9769 | 97.69% |
| CYP2C9 inhibition | - | 0.9660 | 96.60% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.7630 | 76.30% |
| CYP2C8 inhibition | - | 0.9456 | 94.56% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8435 | 84.35% |
| Carcinogenicity (trinary) | Non-required | 0.4220 | 42.20% |
| Eye corrosion | - | 0.5942 | 59.42% |
| Eye irritation | - | 0.6617 | 66.17% |
| Skin irritation | + | 0.6132 | 61.32% |
| Skin corrosion | - | 0.6442 | 64.42% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | - | 0.7068 | 70.68% |
| Hepatotoxicity | + | 0.6698 | 66.98% |
| skin sensitisation | + | 0.5407 | 54.07% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | - | 0.7501 | 75.01% |
| Androgen receptor binding | - | 0.8655 | 86.55% |
| Thyroid receptor binding | - | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | - | 0.7576 | 75.76% |
| Aromatase binding | - | 0.8713 | 87.13% |
| PPAR gamma | - | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.6020 | 60.20% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6854 | 68.54% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.77% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.10% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.08% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.83% | 92.94% |
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 | 162816276 |
| LOTUS | LTS0172268 |
| wikiData | Q104201047 |