Macrosphelide M
| Internal ID | 434c5d6e-4b60-4a55-9e41-88929e11443d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2R,6R,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O8/c1-9-8-16(21)24-13(10(2)17)5-7-15(20)23-11(3)12(18)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4-,7-5?/t9-,10+,11+,12-,13-/m1/s1 |
| InChI Key | IGBLHBGVKNSTOR-ZSVFRNJNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H22O8 |
| Molecular Weight | 342.34 g/mol |
| Exact Mass | 342.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:925157 |
| (2R,6R,7E,11S,12R,13E)-12-hydroxy-6-((1S)-1-hydroxyethyl)-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione |
| CHEBI:207208 |
| (2R,6R,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8373 | 83.73% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6500 | 65.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8541 | 85.41% |
| P-glycoprotein inhibitior | - | 0.6779 | 67.79% |
| P-glycoprotein substrate | - | 0.7379 | 73.79% |
| CYP3A4 substrate | - | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9614 | 96.14% |
| CYP2C19 inhibition | - | 0.9615 | 96.15% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.9633 | 96.33% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.9901 | 99.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8086 | 80.86% |
| Carcinogenicity (trinary) | Non-required | 0.4966 | 49.66% |
| Eye corrosion | - | 0.8928 | 89.28% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.8754 | 87.54% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5084 | 50.84% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.8240 | 82.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7631 | 76.31% |
| Acute Oral Toxicity (c) | III | 0.4791 | 47.91% |
| Estrogen receptor binding | + | 0.6071 | 60.71% |
| Androgen receptor binding | - | 0.6987 | 69.87% |
| Thyroid receptor binding | - | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.6212 | 62.12% |
| Aromatase binding | - | 0.6525 | 65.25% |
| PPAR gamma | - | 0.7409 | 74.09% |
| Honey bee toxicity | - | 0.9142 | 91.42% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6730 | 67.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.72% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.25% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.84% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.59% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.93% | 96.09% |
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 | 139588092 |
| LOTUS | LTS0040043 |
| wikiData | Q105112526 |