1,5,8-Trimethyl-6-[(1,5,8-trimethyl-1,2-dihydroazuleno[6,5-b]furan-7-yl)methyl]-1,2-dihydroazuleno[6,5-b]furan
| Internal ID | 06e020e8-1b7d-43fc-b1d2-73942d26a14f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 1,5,8-trimethyl-6-[(1,5,8-trimethyl-1,2-dihydroazuleno[6,5-b]furan-7-yl)methyl]-1,2-dihydroazuleno[6,5-b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32O2/c1-16-7-23(31-18(3)9-30-25(12-27(16)31)19(4)14-33-30)10-22-11-24-17(2)8-29-26(20(5)15-32-29)13-28(24)21(22)6/h7-9,11-13,19-20H,10,14-15H2,1-6H3 |
| InChI Key | WFYBJGCRYWHNDD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H32O2 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,5,8-Trimethyl-6-[(1,5,8-trimethyl-1,2-dihydroazuleno[6,5-b]furan-7-yl)methyl]-1,2-dihydroazuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/a0875000-81be-11ee-adb4-67ccdd11c01e.jpg "2D Structure of 1,5,8-Trimethyl-6-[(1,5,8-trimethyl-1,2-dihydroazuleno[6,5-b]furan-7-yl)methyl]-1,2-dihydroazuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7627 | 76.27% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 0.8676 | 86.76% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9918 | 99.18% |
| P-glycoprotein inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein substrate | - | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.5170 | 51.70% |
| CYP2C9 substrate | + | 0.5729 | 57.29% |
| CYP2D6 substrate | + | 0.5424 | 54.24% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.7329 | 73.29% |
| CYP2C19 inhibition | - | 0.6170 | 61.70% |
| CYP2D6 inhibition | - | 0.8336 | 83.36% |
| CYP1A2 inhibition | + | 0.7701 | 77.01% |
| CYP2C8 inhibition | - | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.6470 | 64.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4117 | 41.17% |
| Eye corrosion | - | 0.9353 | 93.53% |
| Eye irritation | - | 0.8148 | 81.48% |
| Skin irritation | - | 0.6195 | 61.95% |
| Skin corrosion | - | 0.8812 | 88.12% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9021 | 90.21% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5897 | 58.97% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6142 | 61.42% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | + | 0.9176 | 91.76% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.7934 | 79.34% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7599 | 75.99% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8726 | 87.26% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.92% | 95.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.79% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 93.21% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.23% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.70% | 89.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.45% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.18% | 96.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.89% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.25% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.70% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL3568 | P29475 | Nitric-oxide synthase, brain | 81.42% | 95.46% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.83% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.79% | 83.57% |
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 | 163194677 |
| LOTUS | LTS0002372 |
| wikiData | Q105304250 |