15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3aH-imidazo[1,2-a]indole]-1',9,17-trione
| Internal ID | 73067133-4c42-4b89-a8d4-276b544c177b |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | 15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3aH-imidazo[1,2-a]indole]-1',9,17-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3 |
| InChI Key | OHMCPFVLPZTNSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28N4O7S |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.16787042 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3aH-imidazo[1,2-a]indole]-1',9,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6e61f920-873d-11ee-af36-7beeb9eeaaba.jpg "2D Structure of 15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3aH-imidazo[1,2-a]indole]-1',9,17-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9379 | 93.79% |
| Caco-2 | - | 0.7326 | 73.26% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4354 | 43.54% |
| OATP2B1 inhibitior | - | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.7927 | 79.27% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | + | 0.5920 | 59.20% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.5394 | 53.94% |
| CYP2C9 inhibition | - | 0.6491 | 64.91% |
| CYP2C19 inhibition | - | 0.7017 | 70.17% |
| CYP2D6 inhibition | - | 0.8590 | 85.90% |
| CYP1A2 inhibition | - | 0.7636 | 76.36% |
| CYP2C8 inhibition | + | 0.5557 | 55.57% |
| CYP inhibitory promiscuity | - | 0.8306 | 83.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7139 | 71.39% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6502 | 65.02% |
| Acute Oral Toxicity (c) | III | 0.5509 | 55.09% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.7410 | 74.10% |
| Thyroid receptor binding | + | 0.6770 | 67.70% |
| Glucocorticoid receptor binding | + | 0.7294 | 72.94% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | + | 0.7109 | 71.09% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.48% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.23% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 92.70% | 98.46% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.48% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.70% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.10% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.08% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.03% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.27% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.78% | 85.11% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.46% | 95.00% |
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 | 162888347 |
| LOTUS | LTS0207858 |
| wikiData | Q104193369 |