Scequinadoline C
| Internal ID | f8152adf-c89c-4b99-ad4e-613fe4bc3055 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,4R)-4-[[(2S,3aR,4S)-4-hydroxy-1-oxo-2-propan-2-yl-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | CC(C)C1C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)CC4(C5NC(C(=O)N5C6=CC=CC=C64)C(C)C)O |
| SMILES (Isomeric) | CC(C)[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C(C)C)O |
| InChI | InChI=1S/C28H31N5O4/c1-14(2)21-23-29-18-11-7-5-9-16(18)25(35)32(23)20(24(34)30-21)13-28(37)17-10-6-8-12-19(17)33-26(36)22(15(3)4)31-27(28)33/h5-12,14-15,20-22,27,31,37H,13H2,1-4H3,(H,30,34)/t20-,21+,22+,27-,28+/m1/s1 |
| InChI Key | RWRQTCRLPXXHPH-RWZIALJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H31N5O4 |
| Molecular Weight | 501.60 g/mol |
| Exact Mass | 501.23760449 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.7593 | 75.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.8989 | 89.89% |
| P-glycoprotein inhibitior | + | 0.6664 | 66.64% |
| P-glycoprotein substrate | + | 0.6092 | 60.92% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8895 | 88.95% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | - | 0.7826 | 78.26% |
| CYP2D6 inhibition | - | 0.8890 | 88.90% |
| CYP1A2 inhibition | - | 0.7337 | 73.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4723 | 47.23% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.6500 | 65.00% |
| Androgen receptor binding | + | 0.6860 | 68.60% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.6676 | 66.76% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6400 | 64.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.06% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.59% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.60% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.63% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.45% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.24% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.57% | 90.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.06% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.93% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.18% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.05% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.47% | 97.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.89% | 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 | 139591082 |
| LOTUS | LTS0163566 |
| wikiData | Q105246699 |