[2-Hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
| Internal ID | f4b9c83a-68fb-4ae5-a8aa-b9a213fcc6fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3 |
| InChI Key | MNXQOIADDWQXHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [2-Hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ca58c8e0-817f-11ee-b2eb-5fc84eb141d3.jpg "2D Structure of [2-Hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9460 | 94.60% |
| Caco-2 | - | 0.7378 | 73.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8178 | 81.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6183 | 61.83% |
| BSEP inhibitior | + | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | + | 0.7591 | 75.91% |
| P-glycoprotein substrate | - | 0.6323 | 63.23% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.5074 | 50.74% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7560 | 75.60% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | - | 0.6242 | 62.42% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5480 | 54.80% |
| skin sensitisation | - | 0.7965 | 79.65% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.4640 | 46.40% |
| Estrogen receptor binding | + | 0.6592 | 65.92% |
| Androgen receptor binding | + | 0.6102 | 61.02% |
| Thyroid receptor binding | + | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.7101 | 71.01% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7129 | 71.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 99.29% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.68% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.94% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.89% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.77% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163079034 |
| LOTUS | LTS0052186 |
| wikiData | Q104171900 |