7-O-Malonyl Macrolactin A
| Internal ID | 5f78686e-07fe-4f63-8e5c-1d01674eb04a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[[(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31)/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-/m1/s1 |
| InChI Key | ZJSLOGHFCRASLO-BFRQYJOGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL2229103 |
| SCHEMBL16938268 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7540 | 75.40% |
| Caco-2 | - | 0.8119 | 81.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7046 | 70.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | + | 0.7379 | 73.79% |
| P-glycoprotein substrate | - | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9040 | 90.40% |
| CYP3A4 inhibition | + | 0.5443 | 54.43% |
| CYP2C9 inhibition | - | 0.8904 | 89.04% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.7757 | 77.57% |
| CYP2C8 inhibition | - | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.7498 | 74.98% |
| Eye corrosion | - | 0.9470 | 94.70% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.5273 | 52.73% |
| Skin corrosion | - | 0.8344 | 83.44% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6907 | 69.07% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5031 | 50.31% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6332 | 63.32% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7299 | 72.99% |
| Acute Oral Toxicity (c) | III | 0.6637 | 66.37% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | + | 0.6606 | 66.06% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | + | 0.6201 | 62.01% |
| Honey bee toxicity | - | 0.8232 | 82.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7766 | 77.66% |
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 | 95.52% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.80% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.26% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.76% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.54% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.99% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.03% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.15% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71479384 |
| LOTUS | LTS0244962 |
| wikiData | Q75059825 |