Orinocin
| Internal ID | 7cc615b3-391f-4420-812f-4dee61deaf04 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Nitrobenzenes |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(4-nitrophenyl)methylidene]oxolan-2-yl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO6/c1-11-17(21)12(2)19(24-3)26-18(11)16-9-14(10-25-16)8-13-4-6-15(7-5-13)20(22)23/h4-8,16H,9-10H2,1-3H3/b14-8-/t16-/m1/s1 |
| InChI Key | XENAWSJFNWCPOG-WPMUKRGUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H19NO6 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 2-methoxy-3,5-dimethyl-6-((2R,4Z)-4-((4-nitrophenyl)methylidene)oxolan-2-yl)pyran-4-one |
| 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(4-nitrophenyl)methylidene]oxolan-2-yl]pyran-4-one |
| RefChem:168517 |
| SCHEMBL29884471 |
| CHEBI:218244 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6332 | 63.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6293 | 62.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8488 | 84.88% |
| P-glycoprotein inhibitior | + | 0.6495 | 64.95% |
| P-glycoprotein substrate | - | 0.7691 | 76.91% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | + | 0.7586 | 75.86% |
| CYP2C9 inhibition | + | 0.5644 | 56.44% |
| CYP2C19 inhibition | + | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | + | 0.5198 | 51.98% |
| CYP2C8 inhibition | - | 0.6067 | 60.67% |
| CYP inhibitory promiscuity | + | 0.9015 | 90.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6828 | 68.28% |
| Carcinogenicity (trinary) | Non-required | 0.4187 | 41.87% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.7971 | 79.71% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5217 | 52.17% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5261 | 52.61% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.6371 | 63.71% |
| Androgen receptor binding | + | 0.7078 | 70.78% |
| Thyroid receptor binding | - | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.5697 | 56.97% |
| Aromatase binding | - | 0.6457 | 64.57% |
| PPAR gamma | - | 0.5101 | 51.01% |
| Honey bee toxicity | - | 0.7831 | 78.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.68% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.99% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.59% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.99% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.49% | 91.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.39% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.82% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.03% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.25% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.75% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 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 | 102146277 |
| LOTUS | LTS0106973 |
| wikiData | Q77501565 |