CID 14193594
| Internal ID | 6599781b-5620-46bf-b270-ddc5cd0ee76f |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (2E,4E)-N-(2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide |
| SMILES (Canonical) | CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C3C(O3)C(=O)C4C2O4)OC1O |
| SMILES (Isomeric) | CCCCCCC(C)/C=C(\C)/C=C/C(=O)NC1CC2(C3C(O3)C(=O)C4C2O4)OC1O |
| InChI | InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,15,18-22,27H,4-8,12H2,1-3H3,(H,24,25)/b10-9+,14-11+ |
| InChI Key | JHTWWPWUODMKEO-QDCWQMMGSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H33NO6 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 117184-53-9 |
| (2E,4E)-N-(2'-Hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide |
| Aranorosin A |
| MFCD01746201 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.7217 | 72.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5650 | 56.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.8149 | 81.49% |
| P-glycoprotein inhibitior | - | 0.4833 | 48.33% |
| P-glycoprotein substrate | + | 0.5910 | 59.10% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.5192 | 51.92% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.7658 | 76.58% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.7908 | 79.08% |
| CYP2C8 inhibition | - | 0.6951 | 69.51% |
| CYP inhibitory promiscuity | - | 0.7527 | 75.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4506 | 45.06% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5856 | 58.56% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.4826 | 48.26% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | - | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | + | 0.5419 | 54.19% |
| Aromatase binding | + | 0.5946 | 59.46% |
| PPAR gamma | + | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6475 | 64.75% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.81% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.08% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.58% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.90% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.26% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.53% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.73% | 92.86% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.89% | 97.06% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.26% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.84% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.72% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.94% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.44% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.33% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14193594 |
| LOTUS | LTS0181218 |
| wikiData | Q104401885 |