Oudemansin L
| Internal ID | aa01b18c-b065-4d10-8ef5-b4a1bfe10627 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | methyl (E,2E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hex-5-enoate |
| SMILES (Canonical) | CC(C(C=CC1=CC2=C(C=C1)OCC(O2)C(C)(C)OC(C)(C)C=C)OC)C(=COC)C(=O)OC |
| SMILES (Isomeric) | CC(C(/C=C/C1=CC2=C(C=C1)OCC(O2)C(C)(C)OC(C)(C)C=C)OC)/C(=C\OC)/C(=O)OC |
| InChI | InChI=1S/C27H38O7/c1-10-26(3,4)34-27(5,6)24-17-32-22-14-12-19(15-23(22)33-24)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,18,21,24H,1,17H2,2-9H3/b13-11+,20-16+ |
| InChI Key | FEXWXCMGNYKWHN-AWQCUNJJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| methyl (E,2E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-[3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hex-5-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.6330 | 63.30% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8588 | 85.88% |
| P-glycoprotein inhibitior | + | 0.8532 | 85.32% |
| P-glycoprotein substrate | - | 0.5517 | 55.17% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | + | 0.7061 | 70.61% |
| CYP2C9 inhibition | - | 0.7301 | 73.01% |
| CYP2C19 inhibition | + | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.7453 | 74.53% |
| CYP1A2 inhibition | + | 0.7730 | 77.30% |
| CYP2C8 inhibition | + | 0.5858 | 58.58% |
| CYP inhibitory promiscuity | + | 0.7046 | 70.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8518 | 85.18% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8380 | 83.80% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | - | 0.5652 | 56.52% |
| skin sensitisation | + | 0.4901 | 49.01% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7891 | 78.91% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.5729 | 57.29% |
| Thyroid receptor binding | + | 0.7752 | 77.52% |
| Glucocorticoid receptor binding | + | 0.7141 | 71.41% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.6443 | 64.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 97.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.15% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.57% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.36% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.57% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.22% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.73% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.11% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.89% | 98.57% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.52% | 95.71% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.34% | 81.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.91% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.32% | 82.50% |
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 | 10552480 |
| LOTUS | LTS0139511 |
| wikiData | Q77425480 |