2,9-Bis(1,6-dihydroxyhexa-2,4-dienylidene)-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
| Internal ID | 5e24a16d-2cf6-4ae0-aa7d-2efec2c388d7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2,9-bis(1,6-dihydroxyhexa-2,4-dienylidene)-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-12,22,29-33,36-37H,13-15H2,1-4H3 |
| InChI Key | IPWFJFQVSWIPLL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H34O10 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9018 | 90.18% |
| Caco-2 | - | 0.8048 | 80.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6364 | 63.64% |
| OATP2B1 inhibitior | + | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8031 | 80.31% |
| P-glycoprotein inhibitior | + | 0.5912 | 59.12% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | - | 0.8834 | 88.34% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.8696 | 86.96% |
| CYP2C8 inhibition | - | 0.6034 | 60.34% |
| CYP inhibitory promiscuity | - | 0.8988 | 89.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5060 | 50.60% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | - | 0.6492 | 64.92% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5205 | 52.05% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7494 | 74.94% |
| Acute Oral Toxicity (c) | III | 0.6156 | 61.56% |
| Estrogen receptor binding | + | 0.7863 | 78.63% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | + | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | + | 0.7288 | 72.88% |
| Aromatase binding | + | 0.6840 | 68.40% |
| PPAR gamma | + | 0.6395 | 63.95% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8606 | 86.06% |
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 | 98.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.67% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.51% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.29% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.97% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.89% | 90.08% |
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 | 162895273 |
| LOTUS | LTS0175063 |
| wikiData | Q104169002 |