14-Cyclopropyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
| Internal ID | 2dfa1993-f004-4975-a17d-9ef0a2c2b9e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 14-cyclopropyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H67NO11/c1-18-15-19(2)32(50-37-31(42)27(39(10)11)16-20(3)46-37)23(6)33(48-28-17-38(9,45-12)35(43)25(8)47-28)24(7)36(44)49-34(26-13-14-26)22(5)30(41)21(4)29(18)40/h18-28,30-35,37,41-43H,13-17H2,1-12H3 |
| InChI Key | QZQXOYFOFWGSFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H67NO11 |
| Molecular Weight | 713.90 g/mol |
| Exact Mass | 713.47141195 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 14-Cyclopropyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5c5a23e0-85c8-11ee-9916-65277db0ef78.jpg "2D Structure of 14-Cyclopropyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8257 | 82.57% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5104 | 51.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5849 | 58.49% |
| P-glycoprotein inhibitior | + | 0.7188 | 71.88% |
| P-glycoprotein substrate | + | 0.8111 | 81.11% |
| CYP3A4 substrate | + | 0.7279 | 72.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.5788 | 57.88% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.8365 | 83.65% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.8694 | 86.94% |
| CYP inhibitory promiscuity | - | 0.9255 | 92.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7811 | 78.11% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.8083 | 80.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5526 | 55.26% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.8970 | 89.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6357 | 63.57% |
| Acute Oral Toxicity (c) | III | 0.5531 | 55.31% |
| Estrogen receptor binding | - | 0.4877 | 48.77% |
| Androgen receptor binding | + | 0.5281 | 52.81% |
| Thyroid receptor binding | - | 0.6877 | 68.77% |
| Glucocorticoid receptor binding | + | 0.7063 | 70.63% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.5554 | 55.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4693 | 46.93% |
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 | 96.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.34% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.19% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.76% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.65% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.13% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.08% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.84% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.07% | 95.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
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 | 85184454 |
| LOTUS | LTS0225226 |
| wikiData | Q104196393 |