27-epi-Tryptoquivaline
| Internal ID | 17cd9a44-0e03-4831-b71e-f8ca9f690c5e |
| 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 | [(1R)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate |
| SMILES (Canonical) | CC(C)C(C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H](C1=NC2=CC=CC=C2C(=O)N1[C@@H]3C[C@]4([C@H]5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C |
| InChI | InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3/t21-,22-,26+,29+/m1/s1 |
| InChI Key | CYNVLFGDEQQUPE-ZLNVNOGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H30N4O7 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.21144931 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL2386537 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9053 | 90.53% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4234 | 42.34% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.8635 | 86.35% |
| P-glycoprotein substrate | + | 0.5960 | 59.60% |
| CYP3A4 substrate | + | 0.7169 | 71.69% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | - | 0.5517 | 55.17% |
| CYP2C19 inhibition | - | 0.6531 | 65.31% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.7562 | 75.62% |
| CYP2C8 inhibition | + | 0.6170 | 61.70% |
| CYP inhibitory promiscuity | - | 0.5434 | 54.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4852 | 48.52% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4050 | 40.50% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7194 | 71.94% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7046 | 70.46% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | + | 0.7880 | 78.80% |
| Androgen receptor binding | + | 0.7551 | 75.51% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.8427 | 84.27% |
| Aromatase binding | + | 0.6369 | 63.69% |
| PPAR gamma | + | 0.7376 | 73.76% |
| Honey bee toxicity | - | 0.7356 | 73.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9151 | 91.51% |
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 | 99.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.07% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.49% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.66% | 90.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.71% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.05% | 98.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.62% | 98.46% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.59% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.06% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 100.00% |
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 | 10721291 |
| LOTUS | LTS0269459 |
| wikiData | Q77520484 |