21-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,25-trihydroxy-11-methyl-9-oxo-10-oxabicyclo[21.3.1]heptacosane-24-carboxylic acid
| Internal ID | cb41de2e-56de-4c3e-9d0a-833f775d84ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 21-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,25-trihydroxy-11-methyl-9-oxo-10-oxabicyclo[21.3.1]heptacosane-24-carboxylic acid |
| SMILES (Canonical) | CC1CCCCCCCCCC(CC2CC(CC(CCCCCC(=O)O1)O)(CC(C2C(=O)O)O)O)OC3C(C(C(C(O3)C)O)N)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CCCCCCCCCC(OC(=O)CCCCCC(CC3(CC(C2)C(C(C3)O)C(=O)O)O)O)C)O)N)O |
| InChI | InChI=1S/C34H61NO11/c1-21-13-9-6-4-3-5-7-11-15-25(46-33-31(40)29(35)30(39)22(2)45-33)17-23-18-34(43,20-26(37)28(23)32(41)42)19-24(36)14-10-8-12-16-27(38)44-21/h21-26,28-31,33,36-37,39-40,43H,3-20,35H2,1-2H3,(H,41,42)/t21?,22-,23?,24?,25?,26?,28?,29+,30-,31-,33?,34?/m1/s1 |
| InChI Key | FWEAZQGSIFPMPO-QBMWJHMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H61NO11 |
| Molecular Weight | 659.80 g/mol |
| Exact Mass | 659.42446176 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 21-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,25-trihydroxy-11-methyl-9-oxo-10-oxabicyclo[21.3.1]heptacosane-24-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/00f4c4f0-85e2-11ee-ad78-0391f1a4c4e7.jpg "2D Structure of 21-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,25-trihydroxy-11-methyl-9-oxo-10-oxabicyclo[21.3.1]heptacosane-24-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8909 | 89.09% |
| Caco-2 | - | 0.8674 | 86.74% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.4078 | 40.78% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7491 | 74.91% |
| P-glycoprotein inhibitior | - | 0.4301 | 43.01% |
| P-glycoprotein substrate | + | 0.6077 | 60.77% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.9631 | 96.31% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.8712 | 87.12% |
| CYP2C8 inhibition | + | 0.5131 | 51.31% |
| CYP inhibitory promiscuity | - | 0.9864 | 98.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7292 | 72.92% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4724 | 47.24% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5895 | 58.95% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4543 | 45.43% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | + | 0.7246 | 72.46% |
| Androgen receptor binding | - | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | - | 0.4827 | 48.27% |
| Aromatase binding | + | 0.6180 | 61.80% |
| PPAR gamma | - | 0.5149 | 51.49% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7434 | 74.34% |
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 | 97.29% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.49% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.46% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.97% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.37% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.96% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.90% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.40% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.54% | 96.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.36% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.03% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.22% | 96.38% |
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 | 163108810 |
| LOTUS | LTS0096813 |
| wikiData | Q105003189 |