Macrosphelide J
| Internal ID | 8a57cc59-c8ea-4dfc-a471-389f89460da8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O9/c1-9-7-16(21)25-11(3)13(19)8-14(23-4)17(22)26-10(2)12(18)5-6-15(20)24-9/h5-6,9-12,14,18H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,12+,14-/m0/s1 |
| InChI Key | YDSGABQYSNZCFX-UPLIFLGUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,7E,9R,10S,13S,16S)-9-Hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | + | 0.5191 | 51.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5930 | 59.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6935 | 69.35% |
| P-glycoprotein inhibitior | - | 0.5368 | 53.68% |
| P-glycoprotein substrate | - | 0.6554 | 65.54% |
| CYP3A4 substrate | + | 0.5671 | 56.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.9631 | 96.31% |
| CYP2C19 inhibition | - | 0.9454 | 94.54% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.9381 | 93.81% |
| CYP2C8 inhibition | - | 0.8848 | 88.48% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7586 | 75.86% |
| Carcinogenicity (trinary) | Non-required | 0.5549 | 55.49% |
| Eye corrosion | - | 0.9394 | 93.94% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.7448 | 74.48% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6203 | 62.03% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8166 | 81.66% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.5414 | 54.14% |
| Estrogen receptor binding | - | 0.5167 | 51.67% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8128 | 81.28% |
| PPAR gamma | - | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6952 | 69.52% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.63% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.77% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.29% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10833071 |
| LOTUS | LTS0258535 |
| wikiData | Q105347007 |