Penicisulfuranol D
| Internal ID | 4ba22440-ab22-4d03-989c-7c314023eb90 |
| 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'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-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/C23H27ClN2O8S2/c1-25-19(28)22(36-5)10-21(30)14(24)9-7-12(27)17(21)34-26(22)20(29)23(25)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1 |
| InChI Key | RVQNEXGEFBVNJZ-IXFSHVHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H27ClN2O8S2 |
| Molecular Weight | 559.10 g/mol |
| Exact Mass | 558.0897359 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (2R,3R,6'aS,7'R,10'R,10'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-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 |
| (2R,3R,6'aS,7'R,10'R,10'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-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 |
| RefChem:171032 |
| CHEMBL4095104 |
| CHEBI:206440 |
| (2R,3R,6'aS,7'R,10'R,10'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulanyl)spiro[3H-1-benzouran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8721 | 87.21% |
| Caco-2 | - | 0.7163 | 71.63% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4604 | 46.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6335 | 63.35% |
| P-glycoprotein inhibitior | + | 0.6719 | 67.19% |
| P-glycoprotein substrate | + | 0.5663 | 56.63% |
| CYP3A4 substrate | + | 0.7181 | 71.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7927 | 79.27% |
| CYP3A4 inhibition | - | 0.6116 | 61.16% |
| CYP2C9 inhibition | - | 0.6161 | 61.61% |
| CYP2C19 inhibition | - | 0.5706 | 57.06% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.7281 | 72.81% |
| CYP2C8 inhibition | + | 0.6021 | 60.21% |
| CYP inhibitory promiscuity | + | 0.6475 | 64.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7319 | 73.19% |
| Carcinogenicity (trinary) | Non-required | 0.4525 | 45.25% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5846 | 58.46% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.8307 | 83.07% |
| Androgen receptor binding | + | 0.7796 | 77.96% |
| Thyroid receptor binding | + | 0.7251 | 72.51% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.6201 | 62.01% |
| PPAR gamma | + | 0.7213 | 72.13% |
| Honey bee toxicity | - | 0.6616 | 66.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 | 98.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.64% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.37% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.93% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.87% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.95% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.13% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.86% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137654314 |
| LOTUS | LTS0125814 |
| wikiData | Q105246235 |