8-Tert-butyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
| Internal ID | 3926bc53-13c0-41db-970c-802ed00e871f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | 8-tert-butyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O2/c1-10-7-8-13-11(2)18(20)21-17(13)16-12(3)15(9-14(10)16)19(4,5)6/h13-17H,1-3,7-9H2,4-6H3 |
| InChI Key | PKLAAIVSSRWHOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O2 |
| Molecular Weight | 286.40 g/mol |
| Exact Mass | 286.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8-Tert-butyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-tert-butyl-369-trimethylidene-3a456a789a9b-octahydroazuleno45-bfuran-2-one.jpg "2D Structure of 8-Tert-butyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6465 | 64.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.8799 | 87.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.7389 | 73.89% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.5613 | 56.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.8656 | 86.56% |
| CYP2C9 inhibition | - | 0.8912 | 89.12% |
| CYP2C19 inhibition | - | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.5998 | 59.98% |
| CYP2C8 inhibition | - | 0.8160 | 81.60% |
| CYP inhibitory promiscuity | - | 0.8099 | 80.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6058 | 60.58% |
| Eye corrosion | - | 0.9278 | 92.78% |
| Eye irritation | - | 0.5232 | 52.32% |
| Skin irritation | - | 0.5554 | 55.54% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5609 | 56.09% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.9375 | 93.75% |
| skin sensitisation | + | 0.6069 | 60.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6886 | 68.86% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.5939 | 59.39% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.6381 | 63.81% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | - | 0.6899 | 68.99% |
| PPAR gamma | - | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.7399 | 73.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.05% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.98% | 99.23% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.84% | 91.76% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.66% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.38% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.14% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876506 |
| LOTUS | LTS0155080 |
| wikiData | Q105210476 |