3-Normeridamycin
| Internal ID | 8ada049d-58d2-498a-acc8-e4ca9736e7a5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (13E,19E)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(E)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.04,8]tritriaconta-13,19-diene-2,3,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18+,27-20+,32-14+ |
| InChI Key | UNSKIISCJFJWTL-WIDVRGBZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C44H73NO12 |
| Molecular Weight | 808.00 g/mol |
| Exact Mass | 807.51327676 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| SCHEMBL8282790 |
| (13E,19E)-14-Ethyl-1,15,21,23,25,27-hexahydroxy-11-[(E)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.04,8]tritriaconta-13,19-diene-2,3,9-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5871 | 58.71% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8294 | 82.94% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | + | 0.7496 | 74.96% |
| P-glycoprotein substrate | + | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.7252 | 72.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.9461 | 94.61% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.8610 | 86.10% |
| CYP2C8 inhibition | + | 0.7014 | 70.14% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4514 | 45.14% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4070 | 40.70% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7357 | 73.57% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7372 | 73.72% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.5983 | 59.83% |
| PPAR gamma | + | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.6809 | 68.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8277 | 82.77% |
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 | 97.85% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.61% | 97.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.06% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.97% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.85% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.80% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.08% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.32% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.24% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.70% | 96.90% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.69% | 82.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.61% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.79% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
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 | 11320345 |
| LOTUS | LTS0231527 |
| wikiData | Q77506497 |