Limamycin B
| Internal ID | 35ef946c-d94b-4159-893b-f0998a26f0f1 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 9-hydroxy-7-methoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15NO3/c1-10-8-11-6-7-14(22)18-16(11)13(9-10)21-19(18)12-4-3-5-15(24-2)17(12)20(21)23/h3-9,20,23H,1-2H3 |
| InChI Key | ANLDHNFIUXMCML-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H15NO3 |
| Molecular Weight | 317.30 g/mol |
| Exact Mass | 317.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL29884935 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8896 | 88.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7544 | 75.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6820 | 68.20% |
| P-glycoprotein inhibitior | + | 0.6729 | 67.29% |
| P-glycoprotein substrate | - | 0.6637 | 66.37% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.6855 | 68.55% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | + | 0.5127 | 51.27% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | + | 0.9265 | 92.65% |
| CYP2C8 inhibition | - | 0.5991 | 59.91% |
| CYP inhibitory promiscuity | + | 0.5932 | 59.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Warning | 0.4155 | 41.55% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.5231 | 52.31% |
| Skin irritation | - | 0.8538 | 85.38% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4567 | 45.67% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5839 | 58.39% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5310 | 53.10% |
| Estrogen receptor binding | + | 0.9060 | 90.60% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.7345 | 73.45% |
| Glucocorticoid receptor binding | + | 0.8250 | 82.50% |
| Aromatase binding | + | 0.5614 | 56.14% |
| PPAR gamma | + | 0.6380 | 63.80% |
| Honey bee toxicity | - | 0.8243 | 82.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7550 | 75.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.37% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.92% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.86% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.41% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.84% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.12% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.98% | 97.21% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.63% | 100.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.19% | 92.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.03% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.22% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11616685 |
| LOTUS | LTS0051070 |
| wikiData | Q77384474 |