3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | d83883b2-19d6-4418-b6f0-01b464d99c48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-9-4-3-5-14(2)7-12-11(6-10(9)14)15(18,8-16)13(17)19-12/h6,9,11-12,16,18H,3-5,7-8H2,1-2H3 |
| InChI Key | QSFSKQKVBNITLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-3-hydroxymethyl-58a-dimethyl-567899a-hexahydro-3ah-benzof1benzofuran-2-one.jpg "2D Structure of 3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | + | 0.5747 | 57.47% |
| Blood Brain Barrier | + | 0.5281 | 52.81% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5859 | 58.59% |
| BSEP inhibitior | - | 0.8598 | 85.98% |
| P-glycoprotein inhibitior | - | 0.9063 | 90.63% |
| P-glycoprotein substrate | - | 0.8455 | 84.55% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.7117 | 71.17% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.7842 | 78.42% |
| CYP2C8 inhibition | - | 0.8441 | 84.41% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4571 | 45.71% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | + | 0.6937 | 69.37% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8726 | 87.26% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.9114 | 91.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4515 | 45.15% |
| Acute Oral Toxicity (c) | III | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.6184 | 61.84% |
| Androgen receptor binding | + | 0.5393 | 53.93% |
| Thyroid receptor binding | + | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | - | 0.5147 | 51.47% |
| PPAR gamma | - | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 92.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.25% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.44% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.30% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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 | 78189142 |
| LOTUS | LTS0097603 |
| wikiData | Q105226949 |