8-[1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3-imino-4,5a,7,9b-tetramethyl-6-oxo-9aH-dibenzofuran-2-carbonyl]-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-prop-1-enylbicyclo[2.2.2]octane-2,6-dione
| Internal ID | 436fb03a-2755-47e1-9ac7-5a5f7147fe6b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 8-[1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3-imino-4,5a,7,9b-tetramethyl-6-oxo-9aH-dibenzofuran-2-carbonyl]-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-prop-1-enylbicyclo[2.2.2]octane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H49NO12/c1-10-13-15-18-22(44)25-28-24(21(17-12-3)37(5,34(25)49)36(51)39(28,7)52)30(47)27-32(43)41(9,53)42(54)38(6,35(27)50)31-26(23(45)19-16-14-11-2)29(46)20(4)33(48)40(31,8)55-42/h10-19,21,24,28,31,43-46,50,52-54H,1-9H3 |
| InChI Key | UXVRACGQQUOEEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H49NO12 |
| Molecular Weight | 759.80 g/mol |
| Exact Mass | 759.32547600 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-[1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3-imino-4,5a,7,9b-tetramethyl-6-oxo-9aH-dibenzofuran-2-carbonyl]-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-prop-1-enylbicyclo[2.2.2]octane-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/06612360-8613-11ee-96a1-2bac339c80eb.jpg "2D Structure of 8-[1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3-imino-4,5a,7,9b-tetramethyl-6-oxo-9aH-dibenzofuran-2-carbonyl]-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-prop-1-enylbicyclo[2.2.2]octane-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8505 | 85.05% |
| Caco-2 | - | 0.8456 | 84.56% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4626 | 46.26% |
| OATP2B1 inhibitior | + | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.6679 | 66.79% |
| CYP3A4 substrate | + | 0.7087 | 70.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | - | 0.8484 | 84.84% |
| CYP2C19 inhibition | - | 0.8181 | 81.81% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | - | 0.7213 | 72.13% |
| CYP2C8 inhibition | + | 0.6689 | 66.89% |
| CYP inhibitory promiscuity | - | 0.5958 | 59.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.4163 | 41.63% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | - | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7189 | 71.89% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7666 | 76.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6780 | 67.80% |
| Acute Oral Toxicity (c) | III | 0.5200 | 52.00% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.6710 | 67.10% |
| Glucocorticoid receptor binding | + | 0.7476 | 74.76% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.7587 | 75.87% |
| Honey bee toxicity | - | 0.7120 | 71.20% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9210 | 92.10% |
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 | 95.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.38% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.17% | 92.97% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.73% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.03% | 80.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.87% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.23% | 94.75% |
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 | 139291303 |
| LOTUS | LTS0190221 |
| wikiData | Q105281076 |