[3-Hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate
| Internal ID | e04d04c8-6c3b-4c8e-9d3d-f3cdf219655e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(S4)(N(C5=O)C)CO)O)(C)C |
| SMILES (Isomeric) | CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(S4)(N(C5=O)C)CO)O)(C)C |
| InChI | InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3 |
| InChI Key | ITMLCHOGYDYPNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26N2O8S |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.14098697 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6a9f7030-8606-11ee-83fa-59cfb54346f9.jpg "2D Structure of [3-Hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxospiro[13-thia-8,11-diazatetracyclo[8.2.1.01,8.03,7]tridecane-5,2'-oxolane]-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5474 | 54.74% |
| Caco-2 | - | 0.6048 | 60.48% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4737 | 47.37% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6549 | 65.49% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | + | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.8177 | 81.77% |
| CYP2C19 inhibition | - | 0.8071 | 80.71% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.8533 | 85.33% |
| CYP2C8 inhibition | - | 0.6858 | 68.58% |
| CYP inhibitory promiscuity | - | 0.9024 | 90.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4739 | 47.39% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.7750 | 77.50% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.5942 | 59.42% |
| Aromatase binding | - | 0.4940 | 49.40% |
| PPAR gamma | + | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.7033 | 70.33% |
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 | 97.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.35% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.36% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.14% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.63% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.93% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.63% | 95.27% |
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 | 4485700 |
| LOTUS | LTS0032785 |
| wikiData | Q104169110 |