2-[6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
| Internal ID | 22a9e26e-9de0-4917-8eb2-a208dc3f8642 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H51NO8/c1-9-27-20(4)14-18(2)10-11-25(34)19(3)15-23(12-13-33)30(22(6)26(35)17-28(36)39-27)40-31-29(37)24(32(7)8)16-21(5)38-31/h10-11,13-14,19-24,26-27,29-31,35,37H,9,12,15-17H2,1-8H3 |
| InChI Key | OBUIQEYZGMZXPJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H51NO8 |
| Molecular Weight | 565.70 g/mol |
| Exact Mass | 565.36146759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 56689-42-0 |
| 16-Ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,4,6-trideoxy-3-(dimethylamino)hexopyranoside |
| 2-[6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde |
![2D Structure of 2-[6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/cid-41968.jpg "2D Structure of 2-[6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8969 | 89.69% |
| Caco-2 | - | 0.7592 | 75.92% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8152 | 81.52% |
| P-glycoprotein inhibitior | + | 0.7394 | 73.94% |
| P-glycoprotein substrate | + | 0.6967 | 69.67% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8908 | 89.08% |
| CYP2C8 inhibition | - | 0.5858 | 58.58% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5220 | 52.20% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4211 | 42.11% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7895 | 78.95% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.6013 | 60.13% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.5518 | 55.18% |
| Thyroid receptor binding | - | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | + | 0.6645 | 66.45% |
| Honey bee toxicity | - | 0.6628 | 66.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7316 | 73.16% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.35% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.90% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.76% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.25% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.81% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.54% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
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 | 41968 |
| LOTUS | LTS0178653 |
| wikiData | Q104193217 |