Dihydrobisvertinolone
| Internal ID | 1195127b-6b91-4272-b82c-ac3b7c1fc036 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aR,5aS,9Z,9aR,9bR)-2-[(E)-hex-4-enoyl]-1,4,4a,8-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-11,13,21,29,31,33,35-36H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16+/t21-,25-,26+,27+,28-/m1/s1 |
| InChI Key | WQBJMULJHJGKBM-MSRGAVKGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8731 | 87.31% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6814 | 68.14% |
| OATP2B1 inhibitior | - | 0.7036 | 70.36% |
| OATP1B1 inhibitior | + | 0.7722 | 77.22% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | + | 0.6256 | 62.56% |
| P-glycoprotein substrate | - | 0.5413 | 54.13% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8861 | 88.61% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.7404 | 74.04% |
| CYP2C8 inhibition | + | 0.5188 | 51.88% |
| CYP inhibitory promiscuity | - | 0.8092 | 80.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4355 | 43.55% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | + | 0.5753 | 57.53% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6866 | 68.66% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7960 | 79.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6503 | 65.03% |
| Acute Oral Toxicity (c) | III | 0.5057 | 50.57% |
| Estrogen receptor binding | + | 0.7451 | 74.51% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.6993 | 69.93% |
| Aromatase binding | + | 0.6892 | 68.92% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9325 | 93.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.64% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.67% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.63% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.97% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.83% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.20% | 98.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.09% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11352806 |
| LOTUS | LTS0027110 |
| wikiData | Q77496785 |