N-[1-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide
| Internal ID | da75a477-b9d4-4e6e-bc22-1998d1eb2b01 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | N-[1-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H114N2O20/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-43(68)57(76)62-41(48(69)42(67)34-32-30-28-26-15-13-11-9-7-5-2)39-77-60-56(82-59-54(75)53(74)50(71)45(37-64)79-59)55(51(72)46(38-65)80-60)81-58-47(61-40(3)66)52(73)49(70)44(36-63)78-58/h41-56,58-60,63-65,67-75H,4-39H2,1-3H3,(H,61,66)(H,62,76) |
| InChI Key | OWKFUZUQRQYKKX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H114N2O20 |
| Molecular Weight | 1183.50 g/mol |
| Exact Mass | 1182.79649403 g/mol |
| Topological Polar Surface Area (TPSA) | 356.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 47 |
| There are no found synonyms. |
![2D Structure of N-[1-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a36eac80-859a-11ee-9b29-5518e2f2a57d.jpg "2D Structure of N-[1-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9129 | 91.29% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6994 | 69.94% |
| OATP2B1 inhibitior | - | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.8022 | 80.22% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8827 | 88.27% |
| P-glycoprotein inhibitior | + | 0.7198 | 71.98% |
| P-glycoprotein substrate | + | 0.6113 | 61.13% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.5857 | 58.57% |
| CYP2C9 inhibition | - | 0.9421 | 94.21% |
| CYP2C19 inhibition | - | 0.9358 | 93.58% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.9618 | 96.18% |
| CYP2C8 inhibition | + | 0.4593 | 45.93% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6591 | 65.91% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7597 | 75.97% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6576 | 65.76% |
| skin sensitisation | - | 0.9018 | 90.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7069 | 70.69% |
| Acute Oral Toxicity (c) | III | 0.6821 | 68.21% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | - | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.8076 | 80.76% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5671 | 56.71% |
| Fish aquatic toxicity | + | 0.6693 | 66.93% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.20% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.66% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.57% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.23% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.63% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.24% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.69% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.74% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.37% | 94.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.73% | 90.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.72% | 95.58% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.01% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.73% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.53% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.54% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.76% | 96.21% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.44% | 97.06% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.52% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.95% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.87% | 95.93% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.46% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.45% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.29% | 82.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.76% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192580 |
| LOTUS | LTS0132807 |
| wikiData | Q105202057 |