(4S,4aR,5aS,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
| Internal ID | 38487df8-0901-476d-a1dd-a10611b18829 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aR,5aS,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione |
| SMILES (Canonical) | CC=CC=CC(=C1CC(C2(C(C1=O)(C3C(=C(C=CC=CC)O)C(=C(C(=O)C3(O2)C)C)O)C)O)(C)O)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=C1C[C@]([C@]2([C@@](C1=O)([C@H]3C(=C(/C=C/C=C/C)O)C(=C(C(=O)[C@]3(O2)C)C)O)C)O)(C)O)O |
| InChI | InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17?,20-19?/t22-,25+,26-,27+,28+/m1/s1 |
| InChI Key | AJYDWIULPHVWEI-CHWFLFFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O8 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4S,4aR,5aS,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d976f540-8651-11ee-8224-f90d2012e04c.jpg "2D Structure of (4S,4aR,5aS,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | - | 0.6919 | 69.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5637 | 56.37% |
| OATP2B1 inhibitior | - | 0.5626 | 56.26% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7982 | 79.82% |
| P-glycoprotein inhibitior | + | 0.5822 | 58.22% |
| P-glycoprotein substrate | - | 0.6773 | 67.73% |
| CYP3A4 substrate | + | 0.6406 | 64.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.7829 | 78.29% |
| CYP2C9 inhibition | - | 0.9185 | 91.85% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.8980 | 89.80% |
| CYP2C8 inhibition | - | 0.6043 | 60.43% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.3853 | 38.53% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8656 | 86.56% |
| Skin irritation | - | 0.5407 | 54.07% |
| Skin corrosion | - | 0.8926 | 89.26% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5094 | 50.94% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5697 | 56.97% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.3867 | 38.67% |
| Estrogen receptor binding | + | 0.7801 | 78.01% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.6901 | 69.01% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6525 | 65.25% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 | 97.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.76% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.75% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.06% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.52% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.40% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.26% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.44% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.12% | 83.82% |
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 | 102093878 |
| LOTUS | LTS0103985 |
| wikiData | Q104402303 |