Nocardiopsin A
| Internal ID | 8389e127-ba37-465b-b78d-95c2a8e10411 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (7S,14Z,20Z)-4-(1-hydroxy-3-oxopentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.07,12]heptacosa-14,20-diene-6,13,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H51NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24,26-29,36H,6-7,9-12,14-15,17-21H2,1-5H3/b16-8-,23-13-/t22?,24?,26?,27-,28?,29?,33?/m0/s1 |
| InChI Key | UMKYPSRHNFTVJD-ZQWPKFNTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H51NO7 |
| Molecular Weight | 573.80 g/mol |
| Exact Mass | 573.36655297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9104 | 91.04% |
| Caco-2 | - | 0.7274 | 72.74% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6047 | 60.47% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9700 | 97.00% |
| P-glycoprotein inhibitior | + | 0.8210 | 82.10% |
| P-glycoprotein substrate | + | 0.6945 | 69.45% |
| CYP3A4 substrate | + | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.8513 | 85.13% |
| CYP2C8 inhibition | + | 0.6023 | 60.23% |
| CYP inhibitory promiscuity | - | 0.9505 | 95.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4644 | 46.44% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7148 | 71.48% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6779 | 67.79% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7093 | 70.93% |
| Acute Oral Toxicity (c) | III | 0.6656 | 66.56% |
| Estrogen receptor binding | + | 0.8076 | 80.76% |
| Androgen receptor binding | + | 0.7175 | 71.75% |
| Thyroid receptor binding | - | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | + | 0.8047 | 80.47% |
| Aromatase binding | + | 0.5813 | 58.13% |
| PPAR gamma | + | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8527 | 85.27% |
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 | 98.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.24% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.50% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.42% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.16% | 98.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.50% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.74% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.53% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
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 | 139588434 |
| LOTUS | LTS0131266 |
| wikiData | Q105275602 |