7-O-methyl-5'-hydroxy-3'-heptenoate-macrolactin
| Internal ID | d76eeff0-a336-4a9e-9636-e5ae5021ca12 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | RQEZKSDDHWVGHW-ANKYFMHJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44O7 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate |
| ((3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl) (E,5S)-5-hydroxyhept-3-enoate |
| ((3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl) (E,5S)-5-hydroxyhept-3-enoate |
| [(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate |
| RefChem:106464 |
| CHEBI:223791 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8453 | 84.53% |
| Caco-2 | - | 0.8120 | 81.20% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6697 | 66.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8093 | 80.93% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.5453 | 54.53% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | + | 0.7417 | 74.17% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.8429 | 84.29% |
| CYP2C8 inhibition | + | 0.5051 | 50.51% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.7764 | 77.64% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.6125 | 61.25% |
| Skin corrosion | - | 0.8519 | 85.19% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7984 | 79.84% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5281 | 52.81% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6306 | 63.06% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8249 | 82.49% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.5659 | 56.59% |
| Glucocorticoid receptor binding | + | 0.5821 | 58.21% |
| Aromatase binding | - | 0.5625 | 56.25% |
| PPAR gamma | - | 0.4883 | 48.83% |
| Honey bee toxicity | - | 0.7284 | 72.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8702 | 87.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.83% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.92% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.74% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.54% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.45% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.51% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.96% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.69% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587740 |
| LOTUS | LTS0146393 |
| wikiData | Q77573075 |