4-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
| Internal ID | 16cede9b-ae6d-4c48-ad8b-b1d5fd14c738 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| SMILES (Canonical) | CC1CC(C(=O)C=CC(C(OC(=O)C(C1OC2C(C(CC(O2)C)N(C)C)O)C)C(C)O)(C)O)C |
| SMILES (Isomeric) | CC1CC(C(=O)C=CC(C(OC(=O)C(C1OC2C(C(CC(O2)C)N(C)C)O)C)C(C)O)(C)O)C |
| InChI | InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3 |
| InChI Key | HYJMTIGQCJGKFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H43NO8 |
| Molecular Weight | 485.60 g/mol |
| Exact Mass | 485.29886733 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f23aa140-7fc4-11ee-a61a-c75b71dda3f2.jpg "2D Structure of 4-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6730 | 67.30% |
| Caco-2 | - | 0.7655 | 76.55% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4176 | 41.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6815 | 68.15% |
| P-glycoprotein inhibitior | - | 0.4823 | 48.23% |
| P-glycoprotein substrate | + | 0.5819 | 58.19% |
| CYP3A4 substrate | + | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.7122 | 71.22% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | - | 0.9219 | 92.19% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7518 | 75.18% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7449 | 74.49% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7308 | 73.08% |
| Acute Oral Toxicity (c) | III | 0.5334 | 53.34% |
| Estrogen receptor binding | + | 0.7265 | 72.65% |
| Androgen receptor binding | - | 0.5309 | 53.09% |
| Thyroid receptor binding | + | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | - | 0.5058 | 50.58% |
| PPAR gamma | + | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.6627 | 66.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4888 | 48.88% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.29% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.94% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.48% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.14% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 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 | 85142149 |
| LOTUS | LTS0245744 |
| wikiData | Q104168518 |