(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1S,2S,3R,4R,5S)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
| Internal ID | e6a375de-5d47-4818-a49b-26e826971d50 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1S,2S,3R,4R,5S)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H63N7O20/c1-14(2)25(34(55)45-21(37(60)61)10-11-24(50)44-20(9-7-8-19(40)36(58)59)33(54)41-15(3)35(56)57)46-32(53)16(4)63-31-27(43-18(6)49)38-62-13-23(65-38)30(31)66-39-26(42-17(5)48)29(52)28(51)22(12-47)64-39/h14-16,19-23,25-31,38-39,47,51-52H,7-13,40H2,1-6H3,(H,41,54)(H,42,48)(H,43,49)(H,44,50)(H,45,55)(H,46,53)(H,56,57)(H,58,59)(H,60,61)/t15-,16-,19-,20+,21-,22-,23+,25+,26-,27-,28-,29-,30-,31-,38+,39+/m1/s1 |
| InChI Key | XDNIIFNXNXDUJI-MFRUKEMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H63N7O20 |
| Molecular Weight | 950.00 g/mol |
| Exact Mass | 949.41278742 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -6.70 |
| Atomic LogP (AlogP) | -5.50 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1S,2S,3R,4R,5S)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/113f3e10-7fd0-11ee-9a96-8be99fc72bda.jpg "2D Structure of (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1S,2S,3R,4R,5S)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8953 | 89.53% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3666 | 36.66% |
| OATP2B1 inhibitior | - | 0.7274 | 72.74% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9100 | 91.00% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | + | 0.7497 | 74.97% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.9285 | 92.85% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.9446 | 94.46% |
| CYP2C8 inhibition | + | 0.6272 | 62.72% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5768 | 57.68% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6491 | 64.91% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.6555 | 65.55% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.6325 | 63.25% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | + | 0.7798 | 77.98% |
| Honey bee toxicity | - | 0.7088 | 70.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8164 | 81.64% |
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 | 99.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.35% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.14% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.26% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.21% | 93.10% |
| CHEMBL3776 | Q14790 | Caspase-8 | 94.93% | 97.06% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.65% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.92% | 97.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.29% | 98.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.74% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.36% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.07% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.00% | 89.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.68% | 93.18% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.50% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.07% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.00% | 92.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.76% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.81% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.53% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.98% | 94.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.48% | 97.86% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 86.62% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.43% | 94.45% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 85.89% | 85.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.50% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 85.05% | 93.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.42% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.08% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.05% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.66% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.11% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.58% | 92.32% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.72% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.24% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.96% | 98.75% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.95% | 95.48% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.49% | 82.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.44% | 95.38% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 80.35% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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.
To see more specific details click the taxa you are interested in.
| Cymbidium goeringii |
| PubChem | 162914801 |
| LOTUS | LTS0026437 |
| wikiData | Q105325940 |