Gageomacrolactin 1
| Internal ID | 76809255-6556-42d2-aa95-71f4fbb0ea7b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-18-10-6-3-2-4-7-12-20(26)16-21(27)17-23-22(30-23)15-14-19(25)11-8-5-9-13-24(28)29-18/h2,4-5,7-9,12-15,18-23,25-27H,3,6,10-11,16-17H2,1H3/b4-2+,8-5+,12-7+,13-9-,15-14+/t18-,19+,20+,21-,22-,23+/m1/s1 |
| InChI Key | YMTVOMWYIOREGF-PDCYHRRVSA-N |
| Popularity | 4 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 |
| (1R,2E,4S,6E,8Z,12R,16E,18E,20R,22R,24S)-4,20,22-trihydroxy-12-methyl-11,25-dioxabicyclo[22.1.0]pentacosa-2,6,8,16,18-pentaen-10-one |
| 1428653-21-7 |
| CHEMBL2289503 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8495 | 84.95% |
| Caco-2 | - | 0.6596 | 65.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4683 | 46.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4929 | 49.29% |
| P-glycoprotein inhibitior | - | 0.5436 | 54.36% |
| P-glycoprotein substrate | - | 0.6674 | 66.74% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.5685 | 56.85% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.6395 | 63.95% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.9701 | 97.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9494 | 94.94% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | + | 0.5302 | 53.02% |
| Skin corrosion | - | 0.7631 | 76.31% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4629 | 46.29% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7963 | 79.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5248 | 52.48% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4511 | 45.11% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.7373 | 73.73% |
| Androgen receptor binding | - | 0.5584 | 55.84% |
| Thyroid receptor binding | - | 0.6392 | 63.92% |
| Glucocorticoid receptor binding | - | 0.4805 | 48.05% |
| Aromatase binding | - | 0.5298 | 52.98% |
| PPAR gamma | + | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5650 | 56.50% |
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 | 92.36% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.10% | 87.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.93% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.32% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.88% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71583780 |
| LOTUS | LTS0004088 |
| wikiData | Q77573794 |