Dechlorogreensporone A
| Internal ID | 85a26539-a79a-4b01-9a38-777548a5a67e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O6/c1-12-7-8-14(20)5-3-4-6-15(21)9-13-10-16(22)11-17(24-2)18(13)19(23)25-12/h4,6,10-12,22H,3,5,7-9H2,1-2H3/b6-4+/t12-/m0/s1 |
| InChI Key | ITGYDWCRGNWBFQ-FUEXJSSKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,7,12-trione |
| (4S,10E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),10,15,17-tetraene-2,7,12-trione |
| RefChem:131306 |
| CHEMBL3334711 |
| CHEBI:205793 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5922 | 59.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6907 | 69.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5958 | 59.58% |
| P-glycoprotein inhibitior | - | 0.6299 | 62.99% |
| P-glycoprotein substrate | - | 0.7713 | 77.13% |
| CYP3A4 substrate | + | 0.5984 | 59.84% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.5932 | 59.32% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.7220 | 72.20% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | + | 0.7574 | 75.74% |
| CYP2C8 inhibition | + | 0.4504 | 45.04% |
| CYP inhibitory promiscuity | - | 0.9188 | 91.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8555 | 85.55% |
| Carcinogenicity (trinary) | Non-required | 0.7296 | 72.96% |
| Eye corrosion | - | 0.9670 | 96.70% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7436 | 74.36% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7391 | 73.91% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5295 | 52.95% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5975 | 59.75% |
| Acute Oral Toxicity (c) | II | 0.3341 | 33.41% |
| Estrogen receptor binding | + | 0.5942 | 59.42% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | - | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | + | 0.5614 | 56.14% |
| PPAR gamma | + | 0.5303 | 53.03% |
| Honey bee toxicity | - | 0.9064 | 90.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 99.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.15% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.72% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.67% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.90% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.73% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.31% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.02% | 97.25% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.63% | 91.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.33% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.55% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.39% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.09% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.24% | 95.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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 | 118713988 |
| LOTUS | LTS0250435 |
| wikiData | Q105120032 |