7,13-epoxylmacrolactin A
| Internal ID | aefbb416-60df-4687-99f2-612b2b3fbbab |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,3E,5Z,9S,13E,15E,17R,19S,21Z,23E)-17-hydroxy-9-methyl-8,25-dioxabicyclo[17.5.1]pentacosa-3,5,13,15,21,23-hexaen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O4/c1-20-13-7-3-2-4-8-14-21(25)19-23-17-11-5-9-15-22(28-23)16-10-6-12-18-24(26)27-20/h2,4-6,8-12,14-15,18,20-23,25H,3,7,13,16-17,19H2,1H3/b4-2+,10-6+,11-5-,14-8+,15-9+,18-12-/t20-,21-,22+,23-/m0/s1 |
| InChI Key | BNWGHWTZLKKYRS-LMPFWTAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| RefChem:105461 |
| CHEBI:212184 |
| (1S,3E,5Z,9S,13E,15E,17R,19S,21Z,23E)-17-hydroxy-9-methyl-8,25-dioxabicyclo[17.5.1]pentacosa-3,5,13,15,21,23-hexaen-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4731 | 47.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7802 | 78.02% |
| P-glycoprotein inhibitior | + | 0.5901 | 59.01% |
| P-glycoprotein substrate | - | 0.7493 | 74.93% |
| CYP3A4 substrate | + | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.9488 | 94.88% |
| CYP2C19 inhibition | - | 0.9249 | 92.49% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.5238 | 52.38% |
| CYP2C8 inhibition | - | 0.8425 | 84.25% |
| CYP inhibitory promiscuity | - | 0.9883 | 98.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9182 | 91.82% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | + | 0.5838 | 58.38% |
| Skin corrosion | - | 0.8209 | 82.09% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5539 | 55.39% |
| skin sensitisation | - | 0.7846 | 78.46% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5810 | 58.10% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6139 | 61.39% |
| Acute Oral Toxicity (c) | III | 0.5224 | 52.24% |
| Estrogen receptor binding | + | 0.6679 | 66.79% |
| Androgen receptor binding | - | 0.5227 | 52.27% |
| Thyroid receptor binding | - | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.6124 | 61.24% |
| Aromatase binding | + | 0.5285 | 52.85% |
| PPAR gamma | + | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6586 | 65.86% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.76% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.35% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590403 |
| LOTUS | LTS0060099 |
| wikiData | Q105100920 |