Cinereain
| Internal ID | 1e811400-cd19-4361-9d75-53212f5e47c5 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | (4E)-4-(2-methylpropylidene)-7-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+ |
| InChI Key | CCHUDPANZXHQCS-UKTHLTGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H21N3O3 |
| Molecular Weight | 327.40 g/mol |
| Exact Mass | 327.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:169774 |
| (4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione |
| (4E)-4-(2-methylpropylidene)-7-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione |
| 10,11-Dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-6H-oxepino[2,3-D]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6886 | 68.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8385 | 83.85% |
| BSEP inhibitior | + | 0.8222 | 82.22% |
| P-glycoprotein inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein substrate | - | 0.7043 | 70.43% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.7587 | 75.87% |
| CYP2C9 inhibition | - | 0.6150 | 61.50% |
| CYP2C19 inhibition | - | 0.6717 | 67.17% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.8539 | 85.39% |
| CYP2C8 inhibition | + | 0.5136 | 51.36% |
| CYP inhibitory promiscuity | - | 0.7339 | 73.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.5378 | 53.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5626 | 56.26% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5140 | 51.40% |
| Acute Oral Toxicity (c) | III | 0.5298 | 52.98% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | - | 0.6543 | 65.43% |
| Thyroid receptor binding | + | 0.5760 | 57.60% |
| Glucocorticoid receptor binding | + | 0.6847 | 68.47% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.9044 | 90.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8243 | 82.43% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.01% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.90% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.67% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.51% | 92.97% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.14% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.24% | 93.40% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.23% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.18% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.65% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.91% | 89.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.38% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.00% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.21% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.08% | 96.67% |
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 | 51340308 |
| LOTUS | LTS0187914 |
| wikiData | Q104953343 |