SB203105
| Internal ID | a81205ad-b1cf-40ea-9ca3-6cdfdfcf1ce0 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1'S,6'S,7'R,8R,9'S)-7-hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35N3O5/c1-15-7-9-31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)19-16(32)11-17-21(20(19)29-22(27)33)35-10-8-24(2,3)36-17/h8,10-11,15,18,32H,7,9,12-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1 |
| InChI Key | RLPOLRXLEOHOIK-QPSLRDMESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H35N3O5 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.25767123 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1'S,6'S,7'R,8R,9'S)-7-Hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8300 | 83.00% |
| Caco-2 | - | 0.6067 | 60.67% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4054 | 40.54% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein substrate | + | 0.7099 | 70.99% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | + | 0.3574 | 35.74% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | - | 0.6764 | 67.64% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.8734 | 87.34% |
| CYP1A2 inhibition | - | 0.9286 | 92.86% |
| CYP2C8 inhibition | + | 0.5527 | 55.27% |
| CYP inhibitory promiscuity | - | 0.9173 | 91.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7902 | 79.02% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5221 | 52.21% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7065 | 70.65% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.7829 | 78.29% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.7618 | 76.18% |
| PPAR gamma | + | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.20% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.93% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.56% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.43% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.80% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.32% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.88% | 95.92% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.60% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.77% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.13% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.87% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.06% | 94.78% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.54% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.28% | 97.28% |
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 | 10051392 |
| LOTUS | LTS0083462 |
| wikiData | Q77377194 |