(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione
| Internal ID | 227d7b0b-f901-4bef-a4dc-bc63cc0d0b0a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11-,13+/m1/s1 |
| InChI Key | FRBORWNVTCITAQ-XWIASGKRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O3 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r3as9ar-158-trimethyl-13a49a-tetrahydroazuleno65-bfuran-26-dione.jpg "2D Structure of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8756 | 87.56% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5768 | 57.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8701 | 87.01% |
| P-glycoprotein inhibitior | - | 0.8757 | 87.57% |
| P-glycoprotein substrate | - | 0.7242 | 72.42% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | + | 0.5091 | 50.91% |
| CYP2C8 inhibition | - | 0.9442 | 94.42% |
| CYP inhibitory promiscuity | - | 0.8593 | 85.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9260 | 92.60% |
| Carcinogenicity (trinary) | Non-required | 0.4363 | 43.63% |
| Eye corrosion | - | 0.9106 | 91.06% |
| Eye irritation | - | 0.7664 | 76.64% |
| Skin irritation | - | 0.5489 | 54.89% |
| Skin corrosion | - | 0.8852 | 88.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6234 | 62.34% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7158 | 71.58% |
| Acute Oral Toxicity (c) | III | 0.5301 | 53.01% |
| Estrogen receptor binding | - | 0.6490 | 64.90% |
| Androgen receptor binding | + | 0.6769 | 67.69% |
| Thyroid receptor binding | - | 0.7205 | 72.05% |
| Glucocorticoid receptor binding | - | 0.6628 | 66.28% |
| Aromatase binding | - | 0.8380 | 83.80% |
| PPAR gamma | - | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.78% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.26% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.89% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.08% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.11% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
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 | 11896610 |
| LOTUS | LTS0262042 |
| wikiData | Q105000081 |