[(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | 4422c534-38c5-4358-b61f-aa055339233a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(27)13-20(15-29-19(4)26)22(28)23(24)30-24/h7,10-11,13,22-23,25,28H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24+/m1/s1 |
| InChI Key | GZWIBJOEECGLTA-DAUDNIGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e606d380-8590-11ee-9ff0-99d68b51793c.jpg "2D Structure of [(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8656 | 86.56% |
| Caco-2 | - | 0.6699 | 66.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8166 | 81.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.5548 | 55.48% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein substrate | - | 0.7413 | 74.13% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.6958 | 69.58% |
| CYP2C9 inhibition | - | 0.7134 | 71.34% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | - | 0.6285 | 62.85% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.6607 | 66.07% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4493 | 44.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7928 | 79.28% |
| Acute Oral Toxicity (c) | III | 0.4649 | 46.49% |
| Estrogen receptor binding | + | 0.6952 | 69.52% |
| Androgen receptor binding | + | 0.6344 | 63.44% |
| Thyroid receptor binding | + | 0.5500 | 55.00% |
| Glucocorticoid receptor binding | + | 0.7320 | 73.20% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | + | 0.5909 | 59.09% |
| Honey bee toxicity | - | 0.7646 | 76.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9659 | 96.59% |
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 | 96.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.05% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.32% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.84% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
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 | 101089580 |
| LOTUS | LTS0235565 |
| wikiData | Q105024682 |