Pyralomicin 1d
| Internal ID | 6c5c1201-a051-4956-9afc-62939e826507 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,3,6-trichloro-5-hydroxy-8-methyl-1-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16Cl3NO7/c1-5-2-7(20)13(26)10-15(28)9-11(21)18(22)23(19(9)30-17(5)10)8-3-6(4-24)12(25)16(29)14(8)27/h2-3,8,12,14,16,24-27,29H,4H2,1H3/t8-,12-,14+,16+/m1/s1 |
| InChI Key | UMYLEZLFZDFTNY-XCXRGEAOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H16Cl3NO7 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 474.999235 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 2,3,6-trichloro-5-hydroxy-8-methyl-1-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]chromeno[2,3-b]pyrrol-4-one |
| 2,3,6-trichloro-5-hydroxy-8-methyl-1-((1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)chromeno(2,3-b)pyrrol-4-one |
| RefChem:177403 |
| orb3024409 |
| CHEBI:203778 |
| 139635-98-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8839 | 88.39% |
| Caco-2 | - | 0.8331 | 83.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3883 | 38.83% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8816 | 88.16% |
| BSEP inhibitior | + | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | - | 0.7528 | 75.28% |
| P-glycoprotein substrate | - | 0.6120 | 61.20% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.5502 | 55.02% |
| CYP2C8 inhibition | + | 0.5206 | 52.06% |
| CYP inhibitory promiscuity | - | 0.5207 | 52.07% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.4670 | 46.70% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5018 | 50.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | + | 0.8774 | 87.74% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7247 | 72.47% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.6405 | 64.05% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.8481 | 84.81% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 | 97.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.86% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.85% | 89.34% |
| CHEMBL204 | P00734 | Thrombin | 87.66% | 96.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.75% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.66% | 89.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.87% | 96.00% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.47% | 91.79% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.45% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.17% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.03% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10624437 |
| LOTUS | LTS0084065 |
| wikiData | Q77380892 |