(2R,3S,5'R)-5-chloro-6-hydroxy-3-methoxyspiro[3H-1-benzofuran-2,2'-6,7-dithia-1,4-diazabicyclo[3.2.1]octane]-3',8'-dione
| Internal ID | 4229adc8-1fac-4e42-a173-b1401f48d7d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2R,3S,5'R)-5-chloro-6-hydroxy-3-methoxyspiro[3H-1-benzofuran-2,2'-6,7-dithia-1,4-diazabicyclo[3.2.1]octane]-3',8'-dione |
| SMILES (Canonical) | COC1C2=CC(=C(C=C2OC13C(=O)NC4C(=O)N3SS4)O)Cl |
| SMILES (Isomeric) | CO[C@H]1C2=CC(=C(C=C2O[C@@]13C(=O)N[C@H]4C(=O)N3SS4)O)Cl |
| InChI | InChI=1S/C12H9ClN2O5S2/c1-19-8-4-2-5(13)6(16)3-7(4)20-12(8)11(18)14-9-10(17)15(12)22-21-9/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9+,12+/m0/s1 |
| InChI Key | HEXYWHYANGOMLJ-YGOYTEALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H9ClN2O5S2 |
| Molecular Weight | 360.80 g/mol |
| Exact Mass | 359.9641414 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5'R)-5-chloro-6-hydroxy-3-methoxyspiro[3H-1-benzofuran-2,2'-6,7-dithia-1,4-diazabicyclo[3.2.1]octane]-3',8'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6127c1b0-82fa-11ee-91cf-b9e40ba9723e.jpg "2D Structure of (2R,3S,5'R)-5-chloro-6-hydroxy-3-methoxyspiro[3H-1-benzofuran-2,2'-6,7-dithia-1,4-diazabicyclo[3.2.1]octane]-3',8'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | - | 0.5636 | 56.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.6334 | 63.34% |
| CYP2C9 substrate | - | 0.5980 | 59.80% |
| CYP2D6 substrate | - | 0.8334 | 83.34% |
| CYP3A4 inhibition | - | 0.5837 | 58.37% |
| CYP2C9 inhibition | - | 0.5223 | 52.23% |
| CYP2C19 inhibition | - | 0.5157 | 51.57% |
| CYP2D6 inhibition | - | 0.8520 | 85.20% |
| CYP1A2 inhibition | - | 0.5838 | 58.38% |
| CYP2C8 inhibition | + | 0.5515 | 55.15% |
| CYP inhibitory promiscuity | + | 0.6351 | 63.51% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7019 | 70.19% |
| Carcinogenicity (trinary) | Non-required | 0.5955 | 59.55% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7420 | 74.20% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.5972 | 59.72% |
| Estrogen receptor binding | + | 0.6022 | 60.22% |
| Androgen receptor binding | + | 0.5515 | 55.15% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | - | 0.4860 | 48.60% |
| Aromatase binding | - | 0.6126 | 61.26% |
| PPAR gamma | + | 0.8642 | 86.42% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.37% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.85% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.37% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.56% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.55% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.80% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.42% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.35% | 85.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.01% | 85.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.21% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.86% | 94.73% |
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 | 163013385 |
| LOTUS | LTS0260784 |
| wikiData | Q105027132 |