Maklamicin
| Internal ID | fd19e54c-3f6e-4a84-a466-62d5552b869c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1S,3R,6R,8E,10R,11S,14S,16S,19R,20S)-21-hydroxy-4-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]-6,10,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraene-23,25-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O6/c1-18-8-10-25-21(13-18)9-11-24-19(2)7-6-12-30(4)15-23(17-33)22(14-20(3)34)16-32(30)28(36)26(29(37)38-32)27(35)31(24,25)5/h6-7,9,11,15,18-22,24-25,33-35H,8,10,12-14,16-17H2,1-5H3/b7-6+,27-26?/t18-,19+,20+,21+,22+,24-,25+,30+,31+,32+/m0/s1 |
| InChI Key | VJLSELMYIYSGPA-UBMJFAPJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C32H44O6 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| Maklamicin, (rel)- |
| Q27136349 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6391 | 63.91% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8121 | 81.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7370 | 73.70% |
| BSEP inhibitior | + | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | + | 0.7099 | 70.99% |
| P-glycoprotein substrate | + | 0.6532 | 65.32% |
| CYP3A4 substrate | + | 0.7102 | 71.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | + | 0.5424 | 54.24% |
| CYP2C9 inhibition | - | 0.9176 | 91.76% |
| CYP2C19 inhibition | - | 0.9445 | 94.45% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8280 | 82.80% |
| CYP2C8 inhibition | + | 0.6393 | 63.93% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | + | 0.8191 | 81.91% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7518 | 75.18% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5277 | 52.77% |
| skin sensitisation | - | 0.9365 | 93.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | III | 0.7804 | 78.04% |
| Estrogen receptor binding | + | 0.6727 | 67.27% |
| Androgen receptor binding | + | 0.7047 | 70.47% |
| Thyroid receptor binding | - | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.7662 | 76.62% |
| Aromatase binding | + | 0.6514 | 65.14% |
| PPAR gamma | + | 0.5765 | 57.65% |
| Honey bee toxicity | - | 0.7113 | 71.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 98.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.09% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.90% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.95% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.84% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.44% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.96% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.74% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101796870 |
| LOTUS | LTS0272275 |
| wikiData | Q75062295 |