Versiquinazoline G
| Internal ID | 4c09a737-5272-43e2-b4d2-c4c0c40d62f8 |
| 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 (2S,13S,15S,25R)-15-hydroxy-2-methoxy-11,23-dioxospiro[1,4,12,22-tetrazahexacyclo[13.9.1.03,12.05,10.016,21.022,25]pentacosa-3,5,7,9,16,18,20-heptaene-24,1'-cyclopropane]-13-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24N4O6/c1-35-21-19-27-16-9-5-3-7-14(16)20(31)28(19)18(22(32)36-2)13-26(34)15-8-4-6-10-17(15)29-23(26)30(21)25(11-12-25)24(29)33/h3-10,18,21,23,34H,11-13H2,1-2H3/t18-,21-,23-,26-/m0/s1 |
| InChI Key | HQUMCUDYLVSNGA-KAVAZWMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24N4O6 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.16958450 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL4095724 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | - | 0.6629 | 66.29% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5453 | 54.53% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6899 | 68.99% |
| BSEP inhibitior | + | 0.9311 | 93.11% |
| P-glycoprotein inhibitior | + | 0.8866 | 88.66% |
| P-glycoprotein substrate | + | 0.5539 | 55.39% |
| CYP3A4 substrate | + | 0.7015 | 70.15% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.6730 | 67.30% |
| CYP2C9 inhibition | - | 0.6554 | 65.54% |
| CYP2C19 inhibition | - | 0.6948 | 69.48% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | - | 0.5231 | 52.31% |
| CYP2C8 inhibition | + | 0.5893 | 58.93% |
| CYP inhibitory promiscuity | - | 0.6727 | 67.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9590 | 95.90% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5124 | 51.24% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6444 | 64.44% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.7746 | 77.46% |
| Androgen receptor binding | + | 0.7881 | 78.81% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6394 | 63.94% |
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 | 97.43% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.67% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.01% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.61% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.59% | 94.08% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.16% | 92.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.03% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.30% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
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 | 132577618 |
| LOTUS | LTS0049335 |
| wikiData | Q105032439 |