16-Ethenyl-5-hydroxy-4-methoxy-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | a13826e7-c9f8-4e3e-bf2c-dcef83a2235d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 16-ethenyl-5-hydroxy-4-methoxy-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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/C31H41NO15/c1-3-13-15-7-17-14-8-19(42-2)18(34)6-12(14)4-5-32(17)28(41)16(15)10-43-29(13)47-31-27(40)25(38)23(36)21(46-31)11-44-30-26(39)24(37)22(35)20(9-33)45-30/h3,6,8,10,13,15,17,20-27,29-31,33-40H,1,4-5,7,9,11H2,2H3 |
| InChI Key | NZZLNGYSCSOVFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H41NO15 |
| Molecular Weight | 667.70 g/mol |
| Exact Mass | 667.24761960 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.47 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 16-Ethenyl-5-hydroxy-4-methoxy-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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/2023/11/285620a0-805d-11ee-aa2b-c995a3d8ebee.jpg "2D Structure of 16-Ethenyl-5-hydroxy-4-methoxy-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | + | 0.6722 | 67.22% |
| Caco-2 | - | 0.8792 | 87.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6615 | 66.15% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein inhibitior | + | 0.5892 | 58.92% |
| P-glycoprotein substrate | + | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.8137 | 81.37% |
| CYP2D6 inhibition | - | 0.7944 | 79.44% |
| CYP1A2 inhibition | - | 0.7155 | 71.55% |
| CYP2C8 inhibition | + | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.8334 | 83.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3876 | 38.76% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7073 | 70.73% |
| Acute Oral Toxicity (c) | III | 0.6199 | 61.99% |
| Estrogen receptor binding | + | 0.8245 | 82.45% |
| Androgen receptor binding | + | 0.6452 | 64.52% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.5429 | 54.29% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.7184 | 71.84% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7603 | 76.03% |
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 | 98.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.85% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.95% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.00% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.47% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.35% | 97.05% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.21% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.67% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.78% | 94.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.48% | 91.96% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.92% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.45% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 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 | 162948484 |
| LOTUS | LTS0156489 |
| wikiData | Q105188538 |