4-Epi-citreoviridin
| Internal ID | 4569e27e-349e-4f4e-98f9-cfa714becfee |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(1E,3E,5E,7E)-8-[(2S,3S,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21-,22+,23+/m1/s1 |
| InChI Key | JLSVDPQAIKFBTO-KVCYDUFJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL4475892 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9111 | 91.11% |
| Caco-2 | - | 0.6002 | 60.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7518 | 75.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein substrate | - | 0.5780 | 57.80% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6703 | 67.03% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | + | 0.6215 | 62.15% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | + | 0.4520 | 45.20% |
| CYP inhibitory promiscuity | + | 0.5118 | 51.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Danger | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.6715 | 67.15% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7190 | 71.90% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5048 | 50.48% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.4858 | 48.58% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | + | 0.6658 | 66.58% |
| Thyroid receptor binding | + | 0.7756 | 77.56% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.7180 | 71.80% |
| PPAR gamma | + | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.96% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.53% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.11% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.10% | 92.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.34% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.48% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.25% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.69% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
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 | 12303282 |
| LOTUS | LTS0244534 |
| wikiData | Q105131053 |