Macrolactin Z
| Internal ID | e8550655-d5c6-4a04-9ceb-e95e6059b078 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-O-[(8S,14S,16R,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 1-O-methyl butanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O8/c1-23-14-8-4-3-5-9-15-24(30)22-25(31)16-10-6-11-17-26(18-12-7-13-19-28(33)36-23)37-29(34)21-20-27(32)35-2/h3,5-7,9-13,15,17,19,23-26,30-31H,4,8,14,16,18,20-22H2,1-2H3/t23-,24-,25-,26+/m0/s1 |
| InChI Key | OVCQSZDZWUIFMJ-ASDGIDEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O8 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1426299-59-3 |
| 4-O-[(8S,14S,16R,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 1-O-methyl butanedioate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7423 | 74.23% |
| Caco-2 | - | 0.7975 | 79.75% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6803 | 68.03% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | + | 0.7875 | 78.75% |
| P-glycoprotein substrate | - | 0.5224 | 52.24% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.5146 | 51.46% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.8567 | 85.67% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8180 | 81.80% |
| CYP2C8 inhibition | - | 0.5972 | 59.72% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Non-required | 0.7931 | 79.31% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.6907 | 69.07% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8110 | 81.10% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5531 | 55.31% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6332 | 63.32% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | III | 0.5302 | 53.02% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.5603 | 56.03% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | - | 0.6023 | 60.23% |
| PPAR gamma | - | 0.4899 | 48.99% |
| Honey bee toxicity | - | 0.7638 | 76.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6679 | 66.79% |
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 | 97.36% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.07% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.19% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.56% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.74% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.33% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585523 |
| LOTUS | LTS0137863 |
| wikiData | Q77424369 |