(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | 8a352418-3619-4990-8789-8b7ad521a1d7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H65NO10/c1-9-10-12-27-13-11-14-35(53-37-18-17-34(43(5)6)24(3)49-37)23(2)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-39(46)41(48-8)40(47-7)25(4)50-42/h10,12,15-16,21,23-32,34-35,37,39-42,46H,9,11,13-14,17-20,22H2,1-8H3/b12-10+/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39-,40+,41+,42+/m1/s1 |
| InChI Key | NQUYBBRGULSLPJ-DATQMOBCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H65NO10 |
| Molecular Weight | 744.00 g/mol |
| Exact Mass | 743.46084727 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c937ba70-86b8-11ee-a9f8-1546436394c3.jpg "2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9467 | 94.67% |
| Caco-2 | - | 0.8328 | 83.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5674 | 56.74% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8087 | 80.87% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9940 | 99.40% |
| P-glycoprotein inhibitior | + | 0.7970 | 79.70% |
| P-glycoprotein substrate | + | 0.7498 | 74.98% |
| CYP3A4 substrate | + | 0.7268 | 72.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.6126 | 61.26% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8594 | 85.94% |
| CYP2D6 inhibition | - | 0.8379 | 83.79% |
| CYP1A2 inhibition | - | 0.7700 | 77.00% |
| CYP2C8 inhibition | + | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.8383 | 83.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4768 | 47.68% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9230 | 92.30% |
| Skin irritation | - | 0.7362 | 73.62% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8140 | 81.40% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8545 | 85.45% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.6299 | 62.99% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.7217 | 72.17% |
| Aromatase binding | + | 0.5722 | 57.22% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | + | 0.8070 | 80.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 | 96.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.11% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.78% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.14% | 92.94% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 83.11% | 97.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.89% | 97.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.58% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.17% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 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 | 163014825 |
| LOTUS | LTS0119979 |
| wikiData | Q105184132 |