3-(5-hydroxyhept-1-enyl)-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
| Internal ID | 56b778a1-eea3-4279-85b7-cc472aed3fd3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-(5-hydroxyhept-1-enyl)-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O6/c1-4-11(21)7-5-6-8-12-13(10-20)16-19(17(25-19)15(12)23)9-14(22)18(2,3)24-16/h6,8,11,14-17,20-23H,4-5,7,9-10H2,1-3H3 |
| InChI Key | FOLDSHFACNCHBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-(5-hydroxyhept-1-enyl)-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fc40b3a0-876c-11ee-adc1-311b3d1b9adc.jpg "2D Structure of 3-(5-hydroxyhept-1-enyl)-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.5630 | 56.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6047 | 60.47% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6896 | 68.96% |
| P-glycoprotein inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein substrate | + | 0.5168 | 51.68% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7576 | 75.76% |
| CYP3A4 inhibition | - | 0.8065 | 80.65% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.8234 | 82.34% |
| CYP2C8 inhibition | - | 0.7355 | 73.55% |
| CYP inhibitory promiscuity | - | 0.8908 | 89.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9767 | 97.67% |
| Skin irritation | - | 0.6453 | 64.53% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5683 | 56.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5087 | 50.87% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6907 | 69.07% |
| skin sensitisation | - | 0.7985 | 79.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5244 | 52.44% |
| Acute Oral Toxicity (c) | III | 0.5672 | 56.72% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.6411 | 64.11% |
| Glucocorticoid receptor binding | + | 0.8920 | 89.20% |
| Aromatase binding | + | 0.7214 | 72.14% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8523 | 85.23% |
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 | 96.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.50% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.08% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.56% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.60% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.57% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.01% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063668 |
| LOTUS | LTS0191773 |
| wikiData | Q104166627 |