(3S,10aS)-2,3-Dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-10H-3,10a-epidithiopyrazino(1,2-a)indole-1,4-dione
| Internal ID | 3cfae6e8-92db-4378-a629-142aa3b31040 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | (1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1 |
| InChI Key | VRFJINVAZRAFHH-STQMWFEESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H11N3O5S2 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.01401281 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:65967 |
| DTXSID001045532 |
| 1116153-15-1 |
| RefChem:906055 |
| DTXCID701527456 |
| (3S,10aS)-2,3-Dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-10H-3,10a-epidithiopyrazino(1,2-a)indole-1,4-dione |
| (3S,10aS)-3-(hydroxymethyl)-2-methyl-7-nitro-2,3-dihydro-10H-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione |
| SCHEMBL19275172 |
| (1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione |
| 2755323-35-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7071 | 70.71% |
| Caco-2 | - | 0.5388 | 53.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7713 | 77.13% |
| P-glycoprotein inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein substrate | - | 0.7667 | 76.67% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.5980 | 59.80% |
| CYP2D6 substrate | - | 0.8369 | 83.69% |
| CYP3A4 inhibition | - | 0.6950 | 69.50% |
| CYP2C9 inhibition | - | 0.5612 | 56.12% |
| CYP2C19 inhibition | - | 0.5613 | 56.13% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.6845 | 68.45% |
| CYP2C8 inhibition | - | 0.9202 | 92.02% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6213 | 62.13% |
| Carcinogenicity (trinary) | Non-required | 0.5295 | 52.95% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8056 | 80.56% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6939 | 69.39% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4541 | 45.41% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | - | 0.4930 | 49.30% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | + | 0.7823 | 78.23% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 | 97.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.76% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.65% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.64% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.51% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25243252 |
| LOTUS | LTS0025626 |
| wikiData | Q105291729 |