Blennolide C
| Internal ID | 5d5fe18d-4165-4734-8995-268b917bed63 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (4S,4aR)-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-7-5-9(18)12-10(6-7)23-16(15(21)22-2)11(19)4-3-8(17)13(16)14(12)20/h5-6,11,18-20H,3-4H2,1-2H3/t11-,16-/m0/s1 |
| InChI Key | SJQAGFFWDIYMAI-ZBEGNZNMSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| methyl (4S,4aR)-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9204 | 92.04% |
| Caco-2 | - | 0.6306 | 63.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6156 | 61.56% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7891 | 78.91% |
| BSEP inhibitior | - | 0.6772 | 67.72% |
| P-glycoprotein inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein substrate | - | 0.7855 | 78.55% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.6766 | 67.66% |
| CYP2C19 inhibition | - | 0.6968 | 69.68% |
| CYP2D6 inhibition | - | 0.7159 | 71.59% |
| CYP1A2 inhibition | - | 0.5266 | 52.66% |
| CYP2C8 inhibition | - | 0.6177 | 61.77% |
| CYP inhibitory promiscuity | - | 0.7840 | 78.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5152 | 51.52% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.7693 | 76.93% |
| Skin irritation | - | 0.6714 | 67.14% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6365 | 63.65% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.7970 | 79.70% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4664 | 46.64% |
| Acute Oral Toxicity (c) | I | 0.4331 | 43.31% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | + | 0.5518 | 55.18% |
| Thyroid receptor binding | - | 0.6281 | 62.81% |
| Glucocorticoid receptor binding | + | 0.9069 | 90.69% |
| Aromatase binding | - | 0.5692 | 56.92% |
| PPAR gamma | + | 0.8742 | 87.42% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8567 | 85.67% |
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 | 99.23% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.07% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.68% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.93% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.74% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.92% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.87% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.87% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.75% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.14% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.73% | 97.50% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.43% | 91.79% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.20% | 95.52% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.78% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
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 | 25128423 |
| LOTUS | LTS0264019 |
| wikiData | Q77509876 |