Penicisulfuranol E
| Internal ID | 85522b64-971b-415f-839b-b6ca5cf64f95 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28N2O9S2/c1-24-19(28)22(36-5)10-21(30)14(27)9-7-12(26)17(21)34-25(22)20(29)23(24)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,26-27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1 |
| InChI Key | NBQWNKSLYYEGEL-IXFSHVHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28N2O9S2 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.12362282 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL4070482 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5927 | 59.27% |
| Caco-2 | - | 0.7393 | 73.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3329 | 33.29% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5542 | 55.42% |
| P-glycoprotein inhibitior | + | 0.6666 | 66.66% |
| P-glycoprotein substrate | + | 0.5937 | 59.37% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7924 | 79.24% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.7179 | 71.79% |
| CYP2C19 inhibition | - | 0.6720 | 67.20% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.7515 | 75.15% |
| CYP2C8 inhibition | + | 0.5554 | 55.54% |
| CYP inhibitory promiscuity | - | 0.7279 | 72.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4962 | 49.62% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6177 | 61.77% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4794 | 47.94% |
| Acute Oral Toxicity (c) | III | 0.5710 | 57.10% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | + | 0.6932 | 69.32% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | + | 0.6542 | 65.42% |
| PPAR gamma | + | 0.7121 | 71.21% |
| Honey bee toxicity | - | 0.7090 | 70.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.40% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.21% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.95% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.50% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.75% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.89% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.15% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.88% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.55% | 90.20% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.02% | 93.99% |
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 | 137639231 |
| LOTUS | LTS0036648 |
| wikiData | Q105176933 |