(4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-4,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one
| Internal ID | 62daf22a-fa7e-482b-a245-91bfea76f6a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-4,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-8(16)4-5-10-12-6-11-9(2)13(17)19-15(11,18)7-14(10,12)3/h10,12,18H,4-7H2,1-3H3/t10-,12-,14+,15-/m1/s1 |
| InChI Key | JZIQIHGNLNKQKF-WAZAZEMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-4,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/2c3b2300-238b-11ee-985c-25cfb1b73943.jpg "2D Structure of (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-4,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8231 | 82.31% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7264 | 72.64% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | - | 0.8185 | 81.85% |
| P-glycoprotein substrate | - | 0.7820 | 78.20% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.5862 | 58.62% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.8937 | 89.37% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.6419 | 64.19% |
| CYP2C8 inhibition | - | 0.8130 | 81.30% |
| CYP inhibitory promiscuity | - | 0.9486 | 94.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7521 | 75.21% |
| Skin irritation | + | 0.5820 | 58.20% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7376 | 73.76% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6277 | 62.77% |
| skin sensitisation | - | 0.7956 | 79.56% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7226 | 72.26% |
| Acute Oral Toxicity (c) | III | 0.3391 | 33.91% |
| Estrogen receptor binding | - | 0.6668 | 66.68% |
| Androgen receptor binding | + | 0.6178 | 61.78% |
| Thyroid receptor binding | + | 0.7192 | 71.92% |
| Glucocorticoid receptor binding | + | 0.6810 | 68.10% |
| Aromatase binding | - | 0.7859 | 78.59% |
| PPAR gamma | - | 0.5304 | 53.04% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.00% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.17% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
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