1H,6H-Pyrazino(1,2-a:4,5-a')diindole-1,6,8,13(4H,6aH)-tetrone, 4a,7,7a,11,11a,13a,14,14a-octahydro-4,11-dihydroxy-6a,13a-bis(methylthio)-, (4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)-rel-(-)-
| Internal ID | 1697fbf1-08ba-4549-86bf-3922cbbeac41 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1 |
| InChI Key | FWPMSYUTOOUASJ-GFIYPFTLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H22N2O6S2 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.09192877 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| C10593 |
| 99572-22-2 |
| AC1L9DIW |
| CHEBI:4954 |
| Q27106589 |
| (1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6835 | 68.35% |
| Caco-2 | - | 0.6809 | 68.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6162 | 61.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8149 | 81.49% |
| BSEP inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein inhibitior | - | 0.5125 | 51.25% |
| P-glycoprotein substrate | - | 0.8066 | 80.66% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.7611 | 76.11% |
| CYP2C9 inhibition | - | 0.7214 | 72.14% |
| CYP2C19 inhibition | - | 0.7771 | 77.71% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.7886 | 78.86% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.7004 | 70.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6399 | 63.99% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7085 | 70.85% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.6242 | 62.42% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | - | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.6958 | 69.58% |
| Aromatase binding | - | 0.5566 | 55.66% |
| PPAR gamma | + | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.7596 | 75.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7180 | 71.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.42% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.78% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.27% | 90.00% |
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 | 442856 |
| LOTUS | LTS0236921 |
| wikiData | Q27106589 |