CID 139585388
| Internal ID | 7d1ffe04-8ac0-4cf0-96a3-65032a74d1b3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-(hydroxymethyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47NO8/c1-8-23-20(15-31)28-24(37-28)11-10-22(32)17(3)13-18(4)27(16(2)9-12-25(33)36-23)38-29-26(34)21(30(6)7)14-19(5)35-29/h9-12,16-21,23-24,26-29,31,34H,8,13-15H2,1-7H3 |
| InChI Key | KLZBTEAFUVTFPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H47NO8 |
| Molecular Weight | 537.70 g/mol |
| Exact Mass | 537.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5764 | 57.64% |
| Caco-2 | - | 0.7718 | 77.18% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4538 | 45.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.8740 | 87.40% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6882 | 68.82% |
| P-glycoprotein inhibitior | + | 0.7357 | 73.57% |
| P-glycoprotein substrate | + | 0.5576 | 55.76% |
| CYP3A4 substrate | + | 0.6686 | 66.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.5621 | 56.21% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.7062 | 70.62% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5732 | 57.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6590 | 65.90% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8791 | 87.91% |
| Acute Oral Toxicity (c) | III | 0.4970 | 49.70% |
| Estrogen receptor binding | + | 0.7092 | 70.92% |
| Androgen receptor binding | - | 0.5207 | 52.07% |
| Thyroid receptor binding | - | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.6599 | 65.99% |
| Aromatase binding | + | 0.5204 | 52.04% |
| PPAR gamma | + | 0.5349 | 53.49% |
| Honey bee toxicity | - | 0.6519 | 65.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7104 | 71.04% |
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 | 95.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.74% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.81% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.99% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.06% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.71% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.54% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585388 |
| LOTUS | LTS0058437 |
| wikiData | Q77421376 |