4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3,4,5a,7,9b-pentamethyl-9aH-dibenzofuran-1,6-dione
| Internal ID | e6ca33ed-29bd-46bc-be43-71428030f16b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3,4,5a,7,9b-pentamethyl-9aH-dibenzofuran-1,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/c1-7-8-9-10-14(24)16-17(26)13(3)19(27)21(5)18(16)20(4)15(25)11-12(2)22(6,28)23(20,29)30-21/h7-11,18,24,26,28-29H,1-6H3 |
| InChI Key | UMHDERWNUIJLJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6235 | 62.35% |
| OATP2B1 inhibitior | + | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8438 | 84.38% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5773 | 57.73% |
| P-glycoprotein inhibitior | - | 0.5868 | 58.68% |
| P-glycoprotein substrate | - | 0.7231 | 72.31% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.8791 | 87.91% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.8395 | 83.95% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7235 | 72.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4995 | 49.95% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.7623 | 76.23% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4709 | 47.09% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5605 | 56.05% |
| skin sensitisation | - | 0.7323 | 73.23% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6685 | 66.85% |
| Acute Oral Toxicity (c) | III | 0.4055 | 40.55% |
| Estrogen receptor binding | + | 0.7541 | 75.41% |
| Androgen receptor binding | + | 0.7457 | 74.57% |
| Thyroid receptor binding | + | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | + | 0.7300 | 73.00% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 97.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.24% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.93% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.04% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.60% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.18% | 85.11% |
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 | 75149533 |
| LOTUS | LTS0235150 |
| wikiData | Q104198371 |