Versixanthone B
| Internal ID | 639ef9d9-12f4-4a01-9468-af2071866c99 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (3S,4R,4aR)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-methoxycarbonyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O14/c1-12-9-18(35)23-24(38)22-17(34)8-6-15(26(22)46-32(23,27(12)39)30(41)43-4)14-5-7-16(33)21-19(36)11-31(29(40)42-3,45-25(14)21)28-13(2)10-20(37)44-28/h5-8,12-13,27-28,33-34,38-39H,9-11H2,1-4H3/t12-,13-,27+,28+,31-,32+/m0/s1 |
| InChI Key | AYJBBEQGIKLHHU-BRUKEMFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL3740814 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.8228 | 82.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7200 | 72.00% |
| OATP2B1 inhibitior | - | 0.5788 | 57.88% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.8135 | 81.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8580 | 85.80% |
| P-glycoprotein inhibitior | + | 0.7752 | 77.52% |
| P-glycoprotein substrate | + | 0.6494 | 64.94% |
| CYP3A4 substrate | + | 0.6942 | 69.42% |
| CYP2C9 substrate | - | 0.5891 | 58.91% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.6543 | 65.43% |
| CYP2C9 inhibition | - | 0.5979 | 59.79% |
| CYP2C19 inhibition | - | 0.7487 | 74.87% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.7901 | 79.01% |
| CYP2C8 inhibition | + | 0.5327 | 53.27% |
| CYP inhibitory promiscuity | - | 0.5075 | 50.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.7350 | 73.50% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4307 | 43.07% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8310 | 83.10% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7854 | 78.54% |
| Acute Oral Toxicity (c) | I | 0.6734 | 67.34% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.7472 | 74.72% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.8142 | 81.42% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.54% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.12% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.36% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.80% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.65% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 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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| PubChem | 127042002 |
| LOTUS | LTS0269747 |
| wikiData | Q77493485 |