Macrolactin X
| Internal ID | 297b48a4-2441-4c9c-b82c-c61a6571bcab |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2E,4R,8S,11Z,13E,16S,17E,19Z,22S,24R)-4,16,22-trihydroxy-8-methyl-9,25-dioxabicyclo[22.1.0]pentacosa-2,11,13,17,19-pentaen-10-one |
| SMILES (Canonical) | CC1CCCC(C=CC2C(O2)CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O |
| SMILES (Isomeric) | C[C@H]1CCC[C@H](/C=C/[C@H]2[C@H](O2)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O)O)O |
| InChI | InChI=1S/C24H34O6/c1-18-9-8-13-20(26)15-16-22-23(30-22)17-21(27)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19+,20+,21-,22-,23+/m0/s1 |
| InChI Key | VVRKWIBFHMTNFW-IOJFOWPJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 1426299-57-1 |
| (1S,2E,4R,8S,11Z,13E,16S,17E,19Z,22S,24R)-4,16,22-trihydroxy-8-methyl-9,25-dioxabicyclo[22.1.0]pentacosa-2,11,13,17,19-pentaen-10-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9384 | 93.84% |
| Caco-2 | - | 0.7315 | 73.15% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5777 | 57.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8057 | 80.57% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | - | 0.5077 | 50.77% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7792 | 77.92% |
| CYP2C9 inhibition | - | 0.8929 | 89.29% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.6591 | 65.91% |
| CYP2C8 inhibition | - | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9415 | 94.15% |
| Carcinogenicity (trinary) | Non-required | 0.5122 | 51.22% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | + | 0.5139 | 51.39% |
| Skin corrosion | - | 0.7320 | 73.20% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4873 | 48.73% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5197 | 51.97% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | III | 0.5498 | 54.98% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | - | 0.5980 | 59.80% |
| Thyroid receptor binding | - | 0.6790 | 67.90% |
| Glucocorticoid receptor binding | - | 0.4680 | 46.80% |
| Aromatase binding | - | 0.5464 | 54.64% |
| PPAR gamma | + | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4653 | 46.53% |
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 |
|---|---|---|---|---|
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.94% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.66% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.62% | 95.52% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.90% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.58% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.11% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585558 |
| LOTUS | LTS0057831 |
| wikiData | Q77425232 |