[(1R,5S,6R)-6-[(1S,2E,4E,6E,10Z)-1,12-dihydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | e915ad6b-3337-4b6a-b4c9-928d4177c01a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,5S,6R)-6-[(1S,2E,4E,6E,10Z)-1,12-dihydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O7/c1-15(8-6-10-17(3)13-25)7-5-9-16(2)11-20(27)24-21(28)12-19(14-30-18(4)26)22(29)23(24)31-24/h5,7,9-12,20-21,23,25,27-28H,6,8,13-14H2,1-4H3/b9-5+,15-7+,16-11+,17-10-/t20-,21-,23-,24+/m0/s1 |
| InChI Key | LHMNMGQVKTZDNX-CVKZGLDPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1R,5S,6R)-6-[(1S,2E,4E,6E,10Z)-1,12-dihydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e65c97f0-8695-11ee-b4ee-83ef2f5380ab.jpg "2D Structure of [(1R,5S,6R)-6-[(1S,2E,4E,6E,10Z)-1,12-dihydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7197 | 71.97% |
| Caco-2 | - | 0.7211 | 72.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7264 | 72.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9366 | 93.66% |
| P-glycoprotein inhibitior | + | 0.5839 | 58.39% |
| P-glycoprotein substrate | - | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.8388 | 83.88% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.7852 | 78.52% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.7345 | 73.45% |
| CYP2C8 inhibition | - | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.9206 | 92.06% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.6353 | 63.53% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5939 | 59.39% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.5094 | 50.94% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | + | 0.6076 | 60.76% |
| Thyroid receptor binding | + | 0.5276 | 52.76% |
| Glucocorticoid receptor binding | + | 0.6907 | 69.07% |
| Aromatase binding | + | 0.5521 | 55.21% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.7480 | 74.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 96.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.63% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.32% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.53% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163027874 |
| LOTUS | LTS0267313 |
| wikiData | Q105151850 |