Penicisulfuranol A
| Internal ID | 996535f7-0e5b-401f-8503-66426e1a0675 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,5S,6R,9R,10R,12R,15R)-9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.01,15.03,12.05,10.016,21]tetracosa-7,16(21),17,19-tetraene-2,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21ClN2O8S2/c1-23-17(26)20-8-19(28)12(22)7-5-10(25)15(19)32-24(20)18(27)21(23)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,25,28H,8H2,1-3H3/t10-,12-,15+,16-,19+,20-,21+/m1/s1 |
| InChI Key | HFWZFFCNOVVKQT-OFDQUPMBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H21ClN2O8S2 |
| Molecular Weight | 529.00 g/mol |
| Exact Mass | 528.0427857 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL4074794 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8590 | 85.90% |
| Caco-2 | - | 0.7209 | 72.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3756 | 37.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | - | 0.4709 | 47.09% |
| P-glycoprotein inhibitior | + | 0.6073 | 60.73% |
| P-glycoprotein substrate | - | 0.5157 | 51.57% |
| CYP3A4 substrate | + | 0.7132 | 71.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7907 | 79.07% |
| CYP3A4 inhibition | + | 0.6351 | 63.51% |
| CYP2C9 inhibition | - | 0.6266 | 62.66% |
| CYP2C19 inhibition | - | 0.5779 | 57.79% |
| CYP2D6 inhibition | - | 0.8460 | 84.60% |
| CYP1A2 inhibition | - | 0.6974 | 69.74% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5654 | 56.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6819 | 68.19% |
| Carcinogenicity (trinary) | Non-required | 0.4867 | 48.67% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | - | 0.7541 | 75.41% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6166 | 61.66% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5334 | 53.34% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.7865 | 78.65% |
| Thyroid receptor binding | + | 0.7035 | 70.35% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.5936 | 59.36% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.7329 | 73.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.17% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.23% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.48% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.35% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.58% | 98.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.63% | 85.14% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.59% | 85.83% |
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 | 137650848 |
| LOTUS | LTS0240872 |
| wikiData | Q102165944 |