5-Hydroxy-4-(hydroxymethyl)-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 3944c679-73d9-425f-9109-fb0c9ed7a836 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-hydroxy-4-(hydroxymethyl)-1-(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/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3 |
| InChI Key | NXKIAZOEVGWPKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-4-(hydroxymethyl)-1-(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/a87b73d0-8143-11ee-956b-0d1c90714bb8.jpg "2D Structure of 5-Hydroxy-4-(hydroxymethyl)-1-(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 | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.5683 | 56.83% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7403 | 74.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | + | 0.6235 | 62.35% |
| BSEP inhibitior | + | 0.7725 | 77.25% |
| P-glycoprotein inhibitior | - | 0.6168 | 61.68% |
| P-glycoprotein substrate | - | 0.8192 | 81.92% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.8219 | 82.19% |
| CYP2C9 inhibition | - | 0.6453 | 64.53% |
| CYP2C19 inhibition | - | 0.8124 | 81.24% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.7853 | 78.53% |
| CYP2C8 inhibition | - | 0.8780 | 87.80% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9597 | 95.97% |
| Skin irritation | - | 0.6553 | 65.53% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5657 | 56.57% |
| skin sensitisation | - | 0.7633 | 76.33% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7301 | 73.01% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.5907 | 59.07% |
| Androgen receptor binding | + | 0.5825 | 58.25% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.7471 | 74.71% |
| Aromatase binding | + | 0.6847 | 68.47% |
| PPAR gamma | + | 0.7518 | 75.18% |
| Honey bee toxicity | - | 0.8274 | 82.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9322 | 93.22% |
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 | 97.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.37% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.70% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72806842 |
| LOTUS | LTS0110117 |
| wikiData | Q104180119 |