6-Hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 1a84787b-a8cc-4c05-9c3f-3ef9f5abfe77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1C2CCC3(C(CCC(=C3C2OC1=O)C)O)C |
| SMILES (Isomeric) | CC1C2CCC3(C(CCC(=C3C2OC1=O)C)O)C |
| InChI | InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3 |
| InChI Key | BWOPOAOBPJWDBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-35a9-trimethyl-33a456789b-octahydrobenzog1benzofuran-2-one.jpg "2D Structure of 6-Hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7948 | 79.48% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7569 | 75.69% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein inhibitior | - | 0.8860 | 88.60% |
| P-glycoprotein substrate | - | 0.8825 | 88.25% |
| CYP3A4 substrate | + | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | - | 0.5977 | 59.77% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.6925 | 69.25% |
| CYP2C8 inhibition | - | 0.9078 | 90.78% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4958 | 49.58% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | + | 0.6682 | 66.82% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5860 | 58.60% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7260 | 72.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.5622 | 56.22% |
| Estrogen receptor binding | - | 0.5318 | 53.18% |
| Androgen receptor binding | + | 0.5442 | 54.42% |
| Thyroid receptor binding | + | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | - | 0.4882 | 48.82% |
| Aromatase binding | - | 0.7215 | 72.15% |
| PPAR gamma | - | 0.7643 | 76.43% |
| Honey bee toxicity | - | 0.8848 | 88.48% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.81% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.77% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.96% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3807142 |
| LOTUS | LTS0033013 |
| wikiData | Q104398759 |