16-Ethenyl-4,5-dimethoxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
| Internal ID | 38148f5e-d99c-4051-bef1-30be54d671f7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 16-ethenyl-4,5-dimethoxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33NO10/c1-4-13-15-8-17-14-9-19(34-3)18(33-2)7-12(14)5-6-27(17)24(32)16(15)11-35-25(13)37-26-23(31)22(30)21(29)20(10-28)36-26/h4,7,9,11,13,15,17,20-23,25-26,28-31H,1,5-6,8,10H2,2-3H3 |
| InChI Key | KZHPALDKTHCPDG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H33NO10 |
| Molecular Weight | 519.50 g/mol |
| Exact Mass | 519.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 16-Ethenyl-4,5-dimethoxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/24f91310-863f-11ee-8b3c-8b1f818a88be.jpg "2D Structure of 16-Ethenyl-4,5-dimethoxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6317 | 63.17% |
| Caco-2 | - | 0.8013 | 80.13% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6440 | 64.40% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8159 | 81.59% |
| P-glycoprotein inhibitior | - | 0.4444 | 44.44% |
| P-glycoprotein substrate | + | 0.5206 | 52.06% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8334 | 83.34% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.8337 | 83.37% |
| CYP1A2 inhibition | - | 0.7453 | 74.53% |
| CYP2C8 inhibition | + | 0.4914 | 49.14% |
| CYP inhibitory promiscuity | - | 0.8520 | 85.20% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6936 | 69.36% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.8390 | 83.90% |
| Androgen receptor binding | + | 0.6413 | 64.13% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | + | 0.6652 | 66.52% |
| Aromatase binding | - | 0.5394 | 53.94% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7947 | 79.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.72% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.01% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.33% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.10% | 90.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.79% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.08% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.73% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.79% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.93% | 89.62% |
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 | 85142499 |
| LOTUS | LTS0014716 |
| wikiData | Q105148154 |