Pyralomicin 2b
| Internal ID | ea426415-45eb-499a-95f7-327760bb3999 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,8-dichloro-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-5-hydroxy-6-methylchromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1O)C(=O)C3=C(O2)N(C(=C3)Cl)C4C(C(C(C(O4)CO)OC)O)O)Cl |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1O)C(=O)C3=C(O2)N(C(=C3)Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC)O)O)Cl |
| InChI | InChI=1S/C19H19Cl2NO8/c1-6-3-8(20)16-11(12(6)24)13(25)7-4-10(21)22(18(7)30-16)19-15(27)14(26)17(28-2)9(5-23)29-19/h3-4,9,14-15,17,19,23-24,26-27H,5H2,1-2H3/t9-,14-,15-,17-,19-/m1/s1 |
| InChI Key | SPSRDZBVBMKJEI-JUTSKPLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19Cl2NO8 |
| Molecular Weight | 460.30 g/mol |
| Exact Mass | 459.0487720 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7280 | 72.80% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3811 | 38.11% |
| OATP2B1 inhibitior | - | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.8059 | 80.59% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5614 | 56.14% |
| P-glycoprotein inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein substrate | - | 0.7405 | 74.05% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.7023 | 70.23% |
| CYP2C9 inhibition | - | 0.6925 | 69.25% |
| CYP2C19 inhibition | - | 0.6489 | 64.89% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | - | 0.6113 | 61.13% |
| CYP2C8 inhibition | + | 0.4509 | 45.09% |
| CYP inhibitory promiscuity | + | 0.5160 | 51.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7738 | 77.38% |
| Carcinogenicity (trinary) | Non-required | 0.4424 | 44.24% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.8175 | 81.75% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7679 | 76.79% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.5229 | 52.29% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8129 | 81.29% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.7576 | 75.76% |
| Aromatase binding | + | 0.7898 | 78.98% |
| PPAR gamma | + | 0.7888 | 78.88% |
| Honey bee toxicity | - | 0.7610 | 76.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6425 | 64.25% |
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 | 98.75% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.32% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.72% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.01% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.74% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.09% | 93.65% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.08% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.33% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10551908 |
| LOTUS | LTS0023521 |
| wikiData | Q77560806 |