(E)-9-Etheno-de-O-methyllasiodiplodin
| Internal ID | 109e7683-1e5a-4ce2-a564-15ccbad1a12b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,10E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),10,13,15-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h7,9-12,18H,3-6,8H2,1-2H3/b9-7+/t12-/m1/s1 |
| InChI Key | YAWRBFVZUNLSKO-YPUOHESYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:208320 |
| (4R,10E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),10,13,15-tetraen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.8450 | 84.50% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4615 | 46.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7931 | 79.31% |
| P-glycoprotein inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein substrate | - | 0.8506 | 85.06% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | + | 0.5417 | 54.17% |
| CYP2C9 inhibition | - | 0.9357 | 93.57% |
| CYP2C19 inhibition | - | 0.7106 | 71.06% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | + | 0.7335 | 73.35% |
| CYP2C8 inhibition | + | 0.4626 | 46.26% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8555 | 85.55% |
| Carcinogenicity (trinary) | Non-required | 0.7210 | 72.10% |
| Eye corrosion | - | 0.9631 | 96.31% |
| Eye irritation | - | 0.8898 | 88.98% |
| Skin irritation | - | 0.7166 | 71.66% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7043 | 70.43% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7393 | 73.93% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5190 | 51.90% |
| Acute Oral Toxicity (c) | III | 0.4110 | 41.10% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | - | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | + | 0.6188 | 61.88% |
| Aromatase binding | + | 0.6509 | 65.09% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.9240 | 92.40% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 96.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.24% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.40% | 99.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.26% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.87% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.43% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.04% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.79% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.99% | 96.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.81% | 82.67% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.30% | 86.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.00% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.19% | 94.00% |
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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| PubChem | 139588148 |
| LOTUS | LTS0141628 |
| wikiData | Q105345646 |