(1R,5R,6R)-5-hydroxy-4-methyl-1-[(6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | f601711e-6816-40c1-90af-022f43151e67 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,5R,6R)-5-hydroxy-4-methyl-1-[(6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12?/t20-,21-,22+/m1/s1 |
| InChI Key | DKOXVDVXOYHFHV-SBLOXOGRSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6R)-5-hydroxy-4-methyl-1-[(6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/696816c0-8627-11ee-b28b-ed534c5dcd91.jpg "2D Structure of (1R,5R,6R)-5-hydroxy-4-methyl-1-[(6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6078 | 60.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6777 | 67.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.5231 | 52.31% |
| P-glycoprotein substrate | - | 0.8231 | 82.31% |
| CYP3A4 substrate | + | 0.5589 | 55.89% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.8652 | 86.52% |
| CYP2C9 inhibition | - | 0.7336 | 73.36% |
| CYP2C19 inhibition | - | 0.7113 | 71.13% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.6246 | 62.46% |
| CYP2C8 inhibition | - | 0.8651 | 86.51% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | + | 0.5210 | 52.10% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7010 | 70.10% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4844 | 48.44% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6155 | 61.55% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | - | 0.5123 | 51.23% |
| Androgen receptor binding | - | 0.4937 | 49.37% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | + | 0.7564 | 75.64% |
| Aromatase binding | + | 0.7240 | 72.40% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.75% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.62% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
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 | 163034991 |
| LOTUS | LTS0077401 |
| wikiData | Q104983561 |