N-Methoxyspirobrassinol methyl ether
| Internal ID | b87a4028-4a94-4572-a4ae-662868767daa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 1,2-dimethoxy-2'-methylsulfanylspiro[2H-indole-3,5'-4H-1,3-thiazole] |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N2O2S2/c1-16-11-13(8-14-12(18-3)19-13)9-6-4-5-7-10(9)15(11)17-2/h4-7,11H,8H2,1-3H3 |
| InChI Key | KJSKSCBVIGFOKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O2S2 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.06532010 g/mol |
| Topological Polar Surface Area (TPSA) | 84.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (-)-1-Methoxyspirobrassinol methyl ether |
| 1,2-dimethoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole] |
| 1,2-dimethoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro(indole-3,2'-(1,4)thiazole) |
| 1,2-Dimethoxy-5'-(methylsulphanyl)-1,2-dihydro-3'H-spiro(indole-3,2'-(1,4)thiazole) |
| 1,2-Dimethoxy-5'-(methylsulphanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole] |
| RefChem:163661 |
| 1,2' thiazolidine] |
| CHEBI:169036 |
| 1-Methoxyspirobrassinol methyl ether |
| NSC736015 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8970 | 89.70% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3993 | 39.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9050 | 90.50% |
| P-glycoprotein inhibitior | - | 0.8904 | 89.04% |
| P-glycoprotein substrate | - | 0.7865 | 78.65% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6700 | 67.00% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | + | 0.5475 | 54.75% |
| CYP2C19 inhibition | + | 0.6766 | 67.66% |
| CYP2D6 inhibition | - | 0.8232 | 82.32% |
| CYP1A2 inhibition | + | 0.6568 | 65.68% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | + | 0.7478 | 74.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5403 | 54.03% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5784 | 57.84% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | - | 0.5523 | 55.23% |
| Androgen receptor binding | - | 0.5121 | 51.21% |
| Thyroid receptor binding | + | 0.7891 | 78.91% |
| Glucocorticoid receptor binding | - | 0.5614 | 56.14% |
| Aromatase binding | + | 0.5788 | 57.88% |
| PPAR gamma | + | 0.7696 | 76.96% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8893 | 88.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.85% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.64% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.21% | 93.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.08% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.92% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10040237 |
| LOTUS | LTS0008535 |
| wikiData | Q105141948 |