4-Hydroxy-2,8-dimethyl-1-oxo-6-(4,5,6-trimethoxy-1H-indole-2-carbonyl)-1,2,3,6,7,8-hexahydro-3,6-diaza-AS-indacene-2-carboxylic acid methyl ester
| Internal ID | 8ade035a-ee9d-4f89-b985-3775cdc02932 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3/t11-,26-/m1/s1 |
| InChI Key | WQAYQZWERWNDPV-RPHGYIDUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H27N3O8 |
| Molecular Weight | 509.50 g/mol |
| Exact Mass | 509.17981483 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| SCHEMBL19493155 |
| DUO |
| Q27459748 |
| methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6173 | 61.73% |
| Caco-2 | - | 0.7517 | 75.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5106 | 51.06% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9294 | 92.94% |
| BSEP inhibitior | + | 0.8649 | 86.49% |
| P-glycoprotein inhibitior | + | 0.6919 | 69.19% |
| P-glycoprotein substrate | + | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.6559 | 65.59% |
| CYP2C19 inhibition | - | 0.6606 | 66.06% |
| CYP2D6 inhibition | - | 0.8800 | 88.00% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | + | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | - | 0.6864 | 68.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5419 | 54.19% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9105 | 91.05% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8415 | 84.15% |
| Acute Oral Toxicity (c) | III | 0.6244 | 62.44% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.6933 | 69.33% |
| Thyroid receptor binding | + | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | + | 0.5441 | 54.41% |
| Aromatase binding | + | 0.6063 | 60.63% |
| PPAR gamma | + | 0.6470 | 64.70% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.06% | 85.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.35% | 92.98% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.36% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.97% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.87% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.50% | 93.03% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 90.18% | 96.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.75% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.02% | 92.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.00% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.87% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.45% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.72% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.26% | 90.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.08% | 98.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.58% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.48% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.09% | 90.20% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.16% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.97% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5288126 |
| LOTUS | LTS0256690 |
| wikiData | Q27459748 |