1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-2-[6-hydroxy-7-(1-hydroxyhexa-2,4-dienylidene)-4,6-dimethyl-5,8-dioxo-3-prop-1-enylbicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
| Internal ID | db10f143-6f16-4ea4-bdac-d791fb7289bc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-2-[6-hydroxy-7-(1-hydroxyhexa-2,4-dienylidene)-4,6-dimethyl-5,8-dioxo-3-prop-1-enylbicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H48O13/c1-10-13-15-18-22(43)25-28-24(21(17-12-3)37(5,33(25)48)36(51)39(28,7)52)30(46)27-34(49)38(6)31-26(23(44)19-16-14-11-2)29(45)20(4)32(47)40(31,8)55-42(38,54)41(9,53)35(27)50/h10-19,21,24,28,31,43-45,49,52-54H,1-9H3 |
| InChI Key | ZDPBPJNPNRXLNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H48O13 |
| Molecular Weight | 760.80 g/mol |
| Exact Mass | 760.30949158 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-2-[6-hydroxy-7-(1-hydroxyhexa-2,4-dienylidene)-4,6-dimethyl-5,8-dioxo-3-prop-1-enylbicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f50965a0-85bb-11ee-9a3e-dd0ad295b56c.jpg "2D Structure of 1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-2-[6-hydroxy-7-(1-hydroxyhexa-2,4-dienylidene)-4,6-dimethyl-5,8-dioxo-3-prop-1-enylbicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | - | 0.8435 | 84.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6235 | 62.35% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| 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 | + | 0.6406 | 64.06% |
| CYP inhibitory promiscuity | - | 0.7235 | 72.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4995 | 49.95% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8927 | 89.27% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7309 | 73.09% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7323 | 73.23% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7180 | 71.80% |
| Acute Oral Toxicity (c) | III | 0.4055 | 40.55% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6771 | 67.71% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.6003 | 60.03% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.21% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.12% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.35% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.01% | 94.80% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.50% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.29% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.22% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.17% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.68% | 94.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.13% | 80.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.80% | 90.17% |
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 | 73324045 |
| LOTUS | LTS0088178 |
| wikiData | Q104202313 |