[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | c8c13f8b-1063-4b56-8004-01da4be0cf93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(26)14-20(15-28-19(5)25)22(27)23(24)29-24/h8,10,12,14,22-23,27H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t22-,23-,24+/m1/s1 |
| InChI Key | RENHHCMPSDDNOZ-CBDFSSCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e1db95c0-8578-11ee-87ad-75cb2f425e4e.jpg "2D Structure of [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | - | 0.6244 | 62.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8534 | 85.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.8882 | 88.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5141 | 51.41% |
| BSEP inhibitior | + | 0.8983 | 89.83% |
| P-glycoprotein inhibitior | + | 0.6510 | 65.10% |
| P-glycoprotein substrate | - | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.6177 | 61.77% |
| CYP2C9 substrate | - | 0.7997 | 79.97% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.8109 | 81.09% |
| CYP2C9 inhibition | - | 0.5115 | 51.15% |
| CYP2C19 inhibition | - | 0.7542 | 75.42% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.6931 | 69.31% |
| CYP2C8 inhibition | - | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.6348 | 63.48% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4066 | 40.66% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5730 | 57.30% |
| skin sensitisation | - | 0.7667 | 76.67% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8067 | 80.67% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | + | 0.6984 | 69.84% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | + | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 98.18% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.48% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.35% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.14% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.46% | 92.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.13% | 94.62% |
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 | 101089577 |
| LOTUS | LTS0054856 |
| wikiData | Q105234977 |