Lactomycin B
| Internal ID | dfa54d14-d09e-497d-be1a-4efdf49d8ea9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO6/c1-2-19-10-11-24(30)32-22(19)12-13-25(31,14-15-26)23(29)17-21(28)8-4-3-6-18-7-5-9-20(27)16-18/h3-4,6,8,10-13,18-23,27-29,31H,2,5,7,9,14-17,26H2,1H3/b6-3-,8-4-,13-12+/t18-,19+,20+,21+,22+,23-,25+/m1/s1 |
| InChI Key | WAEFDBPQINDPOQ-OVPPXBFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H39NO6 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5679 | 56.79% |
| Caco-2 | - | 0.8734 | 87.34% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5727 | 57.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8284 | 82.84% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein inhibitior | - | 0.5079 | 50.79% |
| P-glycoprotein substrate | + | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.9038 | 90.38% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.9082 | 90.82% |
| CYP2C8 inhibition | + | 0.5744 | 57.44% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.7501 | 75.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7191 | 71.91% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8172 | 81.72% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9238 | 92.38% |
| Acute Oral Toxicity (c) | III | 0.6080 | 60.80% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | - | 0.5444 | 54.44% |
| Thyroid receptor binding | - | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.5958 | 59.58% |
| Aromatase binding | - | 0.5680 | 56.80% |
| PPAR gamma | + | 0.5245 | 52.45% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6930 | 69.30% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.75% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.99% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.82% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.25% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.23% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.78% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.18% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.11% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.64% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.39% | 93.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.26% | 98.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.68% | 80.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.03% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.88% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.52% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.05% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590579 |
| LOTUS | LTS0009950 |
| wikiData | Q105300173 |