(11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
| Internal ID | 2f6d9c75-f560-4f9a-a5d2-5792e5b80886 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione |
| SMILES (Canonical) | CCC1C(C=CC=CC(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C |
| SMILES (Isomeric) | CCC1C(/C=C/C=C\C(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C |
| InChI | InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-13,18-23,25,27-29,33H,9,14-17H2,1-8H3/b12-10+,13-11- |
| InChI Key | SEOGCBXINQPHTN-FAEGWCMCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H49NO6 |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 507.35598828 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione |
![2D Structure of (11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/84d93e30-881b-11ee-9cc0-93f20953aa98.jpg "2D Structure of (11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7557 | 75.57% |
| Caco-2 | - | 0.6977 | 69.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5800 | 58.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7331 | 73.31% |
| P-glycoprotein inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein substrate | - | 0.5076 | 50.76% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7444 | 74.44% |
| CYP2C9 inhibition | - | 0.9085 | 90.85% |
| CYP2C19 inhibition | - | 0.8748 | 87.48% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.8646 | 86.46% |
| CYP2C8 inhibition | - | 0.7320 | 73.20% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5090 | 50.90% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8711 | 87.11% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7720 | 77.20% |
| Acute Oral Toxicity (c) | III | 0.7584 | 75.84% |
| Estrogen receptor binding | + | 0.7516 | 75.16% |
| Androgen receptor binding | - | 0.5846 | 58.46% |
| Thyroid receptor binding | - | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.6476 | 64.76% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6272 | 62.72% |
| Honey bee toxicity | - | 0.6986 | 69.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6582 | 65.82% |
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 | 97.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.98% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.31% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.21% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.17% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.10% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.96% | 99.17% |
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 | 6443987 |
| LOTUS | LTS0156556 |
| wikiData | Q105251369 |