6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-trien-2-one
| Internal ID | d4b92264-0a88-4038-90b4-3a506aa0ecd4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-trien-2-one |
| SMILES (Canonical) | CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)O)COC3C(C(C(C(O3)C)O)OC)OC |
| SMILES (Isomeric) | CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)O)COC3C(C(C(C(O3)C)O)OC)OC |
| InChI | InChI=1S/C37H63NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-29,31-37,39,41-42H,11,18-20H2,1-10H3 |
| InChI Key | NQADLTSQCBMZJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H63NO11 |
| Molecular Weight | 697.90 g/mol |
| Exact Mass | 697.44011183 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/16fd5090-8378-11ee-a9bb-e3b2d1e02932.jpg "2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7683 | 76.83% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5160 | 51.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7569 | 75.69% |
| P-glycoprotein inhibitior | + | 0.7057 | 70.57% |
| P-glycoprotein substrate | + | 0.7173 | 71.73% |
| CYP3A4 substrate | + | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.6920 | 69.20% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | - | 0.6132 | 61.32% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4239 | 42.39% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7784 | 77.84% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8581 | 85.81% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | + | 0.6906 | 69.06% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.5329 | 53.29% |
| Glucocorticoid receptor binding | + | 0.6116 | 61.16% |
| Aromatase binding | - | 0.5090 | 50.90% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.6097 | 60.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8021 | 80.21% |
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 | 98.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.93% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.58% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.11% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.74% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
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 | 139586060 |
| LOTUS | LTS0138420 |
| wikiData | Q77497963 |