Monaspyranoindole
| Internal ID | b3e5f949-f17a-422c-af98-2989472116fc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1,1-dimethyl-4,9-dihydro-3H-pyrano[3,4-b]indole |
| SMILES (Canonical) | CC1(C2=C(CCO1)C3=CC=CC=C3N2)C |
| SMILES (Isomeric) | CC1(C2=C(CCO1)C3=CC=CC=C3N2)C |
| InChI | InChI=1S/C13H15NO/c1-13(2)12-10(7-8-15-13)9-5-3-4-6-11(9)14-12/h3-6,14H,7-8H2,1-2H3 |
| InChI Key | DEFSXUNWUSCNII-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H15NO |
| Molecular Weight | 201.26 g/mol |
| Exact Mass | 201.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 25.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL11453002 |
| DEFSXUNWUSCNII-UHFFFAOYSA-N |
| 1,1-dimethyl-4,9-dihydro-3H-pyrano[3,4-b]indole |
| 1,1-Dimethyl1,3,4,9-tetrahydropyrano-[3,4-b]indole |
| 1,3,4,9-Tetrahydro-1,1-dimethylpyrano[3,4-b]indole |
| 1,1-DIMETHYL-1,3,4,9-TETRAHYDROPYRANO-[3,4-b]INDOLE |
| 1,1-DIMETHYL-1,3,4,9-TETRAHYDROPYRANO[3,4-b]INDOLE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.5255 | 52.55% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5525 | 55.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7246 | 72.46% |
| P-glycoprotein inhibitior | - | 0.9794 | 97.94% |
| P-glycoprotein substrate | - | 0.8988 | 89.88% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3528 | 35.28% |
| CYP3A4 inhibition | - | 0.6824 | 68.24% |
| CYP2C9 inhibition | - | 0.7431 | 74.31% |
| CYP2C19 inhibition | + | 0.5268 | 52.68% |
| CYP2D6 inhibition | - | 0.7098 | 70.98% |
| CYP1A2 inhibition | - | 0.5165 | 51.65% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | + | 0.5709 | 57.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.4930 | 49.30% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6039 | 60.39% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | - | 0.7511 | 75.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5146 | 51.46% |
| Acute Oral Toxicity (c) | III | 0.5549 | 55.49% |
| Estrogen receptor binding | - | 0.4751 | 47.51% |
| Androgen receptor binding | - | 0.6250 | 62.50% |
| Thyroid receptor binding | - | 0.7102 | 71.02% |
| Glucocorticoid receptor binding | - | 0.7270 | 72.70% |
| Aromatase binding | - | 0.6894 | 68.94% |
| PPAR gamma | - | 0.5152 | 51.52% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6237 | 62.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.08% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.43% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.63% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.66% | 96.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.73% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.23% | 85.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.87% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12230454 |
| LOTUS | LTS0014372 |
| wikiData | Q77423062 |