10,11-Dihydrobisvertinolone
| Internal ID | c13f1687-15ec-4498-a8b5-db18a02e58c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (2E,4S,4aR,5aS,9aR,9bR)-9-[(E)-hex-4-enoyl]-4,4a,6,8-tetrahydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-1,3-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/h7-10,12,14,21,30-32,35-36H,11,13H2,1-6H3/b9-7+,10-8+,14-12+,19-17+/t21-,25-,26+,27+,28-/m1/s1 |
| InChI Key | OISFXXNCDWRAFG-NATBERAISA-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 | 2.10 |
| 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 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6814 | 68.14% |
| OATP2B1 inhibitior | - | 0.7036 | 70.36% |
| OATP1B1 inhibitior | + | 0.7702 | 77.02% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | + | 0.6026 | 60.26% |
| P-glycoprotein substrate | - | 0.5810 | 58.10% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| 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 | + | 0.5414 | 54.14% |
| 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 | - | 0.8799 | 87.99% |
| Skin irritation | + | 0.5753 | 57.53% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7960 | 79.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4897 | 48.97% |
| Acute Oral Toxicity (c) | III | 0.5057 | 50.57% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.7202 | 72.02% |
| Thyroid receptor binding | + | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | + | 0.7128 | 71.28% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | + | 0.6589 | 65.89% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.63% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25208517 |
| LOTUS | LTS0272219 |
| wikiData | Q105192732 |