Paulomycin A
| Internal ID | 06ab851f-6acf-4cf2-a8c2-2eb6ecde7eaa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9-,35-24?/t14-,15-,16-,20+,21-,22-,25+,26+,27-,29+,33+,34-/m0/s1 |
| InChI Key | VVGJRYRHYMYFCV-DCKDIENKSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C34H46N2O17S |
| Molecular Weight | 786.80 g/mol |
| Exact Mass | 786.25171918 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| Volonomycin A |
| BX07F07V62 |
| 81988-77-4 |
| UNII-BX07F07V62 |
| SCHEMBL29885509 |
| Q27274932 |
| (3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7019 | 70.19% |
| Caco-2 | - | 0.8691 | 86.91% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4878 | 48.78% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.8763 | 87.63% |
| CYP3A4 substrate | + | 0.7251 | 72.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8384 | 83.84% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.7173 | 71.73% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.7847 | 78.47% |
| CYP2C8 inhibition | + | 0.7289 | 72.89% |
| CYP inhibitory promiscuity | - | 0.6257 | 62.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5715 | 57.15% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4072 | 40.72% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5667 | 56.67% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5852 | 58.52% |
| Acute Oral Toxicity (c) | III | 0.6300 | 63.00% |
| Estrogen receptor binding | + | 0.8475 | 84.75% |
| Androgen receptor binding | + | 0.6618 | 66.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.7312 | 73.12% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.6435 | 64.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8888 | 88.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.68% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.95% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.69% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.69% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.48% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.16% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.75% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.65% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.44% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.55% | 82.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.55% | 94.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.08% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.28% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.86% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.37% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.11% | 82.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.03% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135564869 |
| LOTUS | LTS0109393 |
| wikiData | Q105297658 |