Pimaricin, streptomyces chattanoogensis
| Internal ID | d68b51b3-80a7-4753-8fd5-af3cd672c5db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1R,3S,5S,7R,8Z,12R,14Z,16E,18E,20E,22R,25R,26S)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6-,11-9+,13-12-/t18-,19-,20+,21+,22+,23-,24+,25?,27-,28+,29-,30+,32?,33-/m1/s1 |
| InChI Key | NCXMLFZGDNKEPB-CLAGICMWSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C33H47NO13 |
| Molecular Weight | 665.70 g/mol |
| Exact Mass | 665.30474055 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9011 | 90.11% |
| Caco-2 | - | 0.8732 | 87.32% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Lysosomes | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7991 | 79.91% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7548 | 75.48% |
| P-glycoprotein inhibitior | + | 0.6086 | 60.86% |
| P-glycoprotein substrate | + | 0.6494 | 64.94% |
| CYP3A4 substrate | + | 0.7038 | 70.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.8632 | 86.32% |
| CYP2C9 inhibition | - | 0.9154 | 91.54% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | + | 0.7842 | 78.42% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4849 | 48.49% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7706 | 77.06% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8045 | 80.45% |
| Acute Oral Toxicity (c) | III | 0.7892 | 78.92% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.6934 | 69.34% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6589 | 65.89% |
| Honey bee toxicity | - | 0.6671 | 66.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4045 | 40.45% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
891.3 nM |
Potency |
via Super-PRED
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
1.8 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.24% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.73% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.81% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.94% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.13% | 95.52% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.53% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.83% | 97.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.48% | 94.42% |
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 | 135889896 |
| LOTUS | LTS0024986 |
| wikiData | Q104667199 |