Lactomycin C
| Internal ID | 48427037-044c-4d2f-99d3-9ce48c612ffd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,3S)-3-ethyl-2-[(1E,3R,4R,6R,7Z,9Z)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]-3-methyldeca-1,7,9-trienyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-3-18-11-12-23(28)30-21(18)13-14-24(2,29)22(27)16-20(26)9-5-4-7-17-8-6-10-19(25)15-17/h4-5,7,9,11-14,17-22,25-27,29H,3,6,8,10,15-16H2,1-2H3/b7-4-,9-5-,14-13+/t17-,18+,19+,20+,21+,22-,24-/m1/s1 |
| InChI Key | XNMHAPGNSVZRGY-STAXGIHBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7140 | 71.40% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8008 | 80.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.8982 | 89.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5231 | 52.31% |
| P-glycoprotein inhibitior | - | 0.5810 | 58.10% |
| P-glycoprotein substrate | + | 0.5184 | 51.84% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.9426 | 94.26% |
| CYP2C8 inhibition | + | 0.5305 | 53.05% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7384 | 73.84% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | - | 0.6395 | 63.95% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6753 | 67.53% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.7973 | 79.73% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8742 | 87.42% |
| Acute Oral Toxicity (c) | III | 0.5570 | 55.70% |
| Estrogen receptor binding | + | 0.8551 | 85.51% |
| Androgen receptor binding | - | 0.5497 | 54.97% |
| Thyroid receptor binding | - | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.6680 | 66.80% |
| Aromatase binding | - | 0.5513 | 55.13% |
| PPAR gamma | + | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9161 | 91.61% |
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 | 98.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.80% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.29% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.98% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.64% | 92.88% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.78% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.71% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.81% | 89.34% |
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 | 139590580 |
| LOTUS | LTS0196907 |
| wikiData | Q105331780 |