blennolide L
| Internal ID | 03bce2b5-3114-4e32-9012-10fdfccceb82 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (4R,4aS,9aS)-4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-7-4-8(17)12-9(5-7)23-15(2)13(19)10(22-3)6-11(18)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3/t13-,15+,16+/m1/s1 |
| InChI Key | WESQUQYFCOTLBY-KBMXLJTQSA-N |
| Popularity | 2 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 | 0.60 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| RefChem:120635 |
| CHEBI:211473 |
| (4R,4aS,9aS)-4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.5527 | 55.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5070 | 50.70% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7278 | 72.78% |
| P-glycoprotein inhibitior | - | 0.8698 | 86.98% |
| P-glycoprotein substrate | - | 0.8599 | 85.99% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.5416 | 54.16% |
| CYP2C9 inhibition | - | 0.8080 | 80.80% |
| CYP2C19 inhibition | - | 0.6675 | 66.75% |
| CYP2D6 inhibition | - | 0.8117 | 81.17% |
| CYP1A2 inhibition | + | 0.7063 | 70.63% |
| CYP2C8 inhibition | - | 0.6653 | 66.53% |
| CYP inhibitory promiscuity | + | 0.6772 | 67.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.7154 | 71.54% |
| Skin irritation | - | 0.6545 | 65.45% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8178 | 81.78% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.7925 | 79.25% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6896 | 68.96% |
| Acute Oral Toxicity (c) | III | 0.5009 | 50.09% |
| Estrogen receptor binding | + | 0.7776 | 77.76% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | + | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.6254 | 62.54% |
| Aromatase binding | + | 0.6078 | 60.78% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 98.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.15% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.84% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.55% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.36% | 96.09% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.31% | 95.55% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.51% | 94.80% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.19% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.19% | 99.15% |
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 | 139590285 |
| LOTUS | LTS0152020 |
| wikiData | Q105303505 |