Pargamicin A
| Internal ID | 1cb9963c-8738-42cc-ab27-51d6334f9d24 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 16-benzyl-13-butan-2-yl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52N8O9/c1-7-20(2)27-32(48)40-24(14-11-15-35-40)31(47)39(6)28(34(3,4)50)33(49)41-25(17-22(43)18-36-41)30(46)38(5)19-26(44)37-23(29(45)42(27)51)16-21-12-9-8-10-13-21/h8-10,12-13,20,22-25,27-28,35-36,43,50-51H,7,11,14-19H2,1-6H3,(H,37,44) |
| InChI Key | RKUJJLKDDIAXRJ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C34H52N8O9 |
| Molecular Weight | 716.80 g/mol |
| Exact Mass | 716.38572527 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -1.62 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 16-Benzyl-13-butan-2-yl-14,24-dihydroxy-3-(2-hydroxypropan-2-yl)-4,20-dimethyl-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4698 | 46.98% |
| Caco-2 | - | 0.8398 | 83.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5012 | 50.12% |
| OATP2B1 inhibitior | + | 0.5610 | 56.10% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8778 | 87.78% |
| P-glycoprotein inhibitior | + | 0.7404 | 74.04% |
| P-glycoprotein substrate | + | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.7259 | 72.59% |
| CYP2C9 inhibition | - | 0.7692 | 76.92% |
| CYP2C19 inhibition | - | 0.7569 | 75.69% |
| CYP2D6 inhibition | - | 0.8598 | 85.98% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | + | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | - | 0.9947 | 99.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5082 | 50.82% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4189 | 41.89% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5983 | 59.83% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8383 | 83.83% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.7014 | 70.14% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7107 | 71.07% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7216 | 72.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6520 | 65.20% |
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 | 99.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.70% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.36% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.92% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.61% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.12% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.65% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.22% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.30% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.28% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.29% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.82% | 82.69% |
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 | 25015730 |
| LOTUS | LTS0245151 |
| wikiData | Q104196698 |