Seco-Dihydropyrenophorin-1,4-lactone
| Internal ID | 04895dba-887f-4a93-bbe5-13f950feb760 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2R)-4-(5-oxooxolan-2-yl)butan-2-yl] (E,4S,7R)-4,7-dihydroxyoct-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O6/c1-11(17)3-5-13(18)6-9-15(19)21-12(2)4-7-14-8-10-16(20)22-14/h6,9,11-14,17-18H,3-5,7-8,10H2,1-2H3/b9-6+/t11-,12-,13+,14?/m1/s1 |
| InChI Key | HSLXLDSMIZABMH-LAXLTLLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O6 |
| Molecular Weight | 314.37 g/mol |
| Exact Mass | 314.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8302 | 83.02% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein inhibitior | - | 0.8420 | 84.20% |
| P-glycoprotein substrate | - | 0.7662 | 76.62% |
| CYP3A4 substrate | + | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.8270 | 82.70% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | - | 0.8218 | 82.18% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.7636 | 76.36% |
| Eye corrosion | - | 0.9395 | 93.95% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | - | 0.7042 | 70.42% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5934 | 59.34% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7423 | 74.23% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | + | 0.6426 | 64.26% |
| Androgen receptor binding | - | 0.8467 | 84.67% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.6061 | 60.61% |
| Aromatase binding | - | 0.5840 | 58.40% |
| PPAR gamma | - | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.42% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.34% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.14% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.29% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 94.33% |
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 | 25067847 |
| LOTUS | LTS0208621 |
| wikiData | Q77565358 |