Diversonol
| Internal ID | dc8349e5-6efe-4c0e-82cb-c30d02a52c06 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-7-5-8(16)12-9(6-7)21-14(2)10(17)3-4-11(18)15(14,20)13(12)19/h5-6,10-11,16-18,20H,3-4H2,1-2H3/t10-,11-,14-,15-/m0/s1 |
| InChI Key | GBAMGKOMMOEKIB-GVARAGBVSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| DIVERSONOL |
| CHEBI:68282 |
| CHEMBL1765408 |
| (1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one |
| Q27136775 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8997 | 89.97% |
| Caco-2 | - | 0.6332 | 63.32% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5938 | 59.38% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9358 | 93.58% |
| BSEP inhibitior | - | 0.8997 | 89.97% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.8927 | 89.27% |
| CYP3A4 substrate | + | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.7264 | 72.64% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.8940 | 89.40% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.6094 | 60.94% |
| CYP2C8 inhibition | - | 0.8362 | 83.62% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.5914 | 59.14% |
| Skin corrosion | - | 0.8299 | 82.99% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8353 | 83.53% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7765 | 77.65% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | III | 0.5807 | 58.07% |
| Estrogen receptor binding | + | 0.9126 | 91.26% |
| Androgen receptor binding | + | 0.6130 | 61.30% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.8227 | 82.27% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7119 | 71.19% |
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 | 97.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.93% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.54% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.92% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.61% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.80% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.10% | 90.93% |
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 | 11652265 |
| LOTUS | LTS0054153 |
| wikiData | Q27136775 |