(2S)-2-[[(2R)-2-[[(2S)-2-[(2R,3R,4R,5S,6S)-3-acetamido-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
| Internal ID | 4d724305-d72e-42eb-9b52-5df896722f4e |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | (2S)-2-[[(2R)-2-[[(2S)-2-[(2R,3R,4R,5S,6S)-3-acetamido-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27+,28+,29+,30+,31+,36-,39+/m0/s1 |
| InChI Key | PFMVORMCVGOQKR-RDVYADALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H65N9O26P2 |
| Molecular Weight | 1149.90 g/mol |
| Exact Mass | 1149.35159721 g/mol |
| Topological Polar Surface Area (TPSA) | 536.00 Ų |
| XlogP | -10.40 |
| Atomic LogP (AlogP) | -6.68 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2R)-2-[[(2S)-2-[(2R,3R,4R,5S,6S)-3-acetamido-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f685300-8707-11ee-8330-a5713b164422.jpg "2D Structure of (2S)-2-[[(2R)-2-[[(2S)-2-[(2R,3R,4R,5S,6S)-3-acetamido-2-[[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5668 | 56.68% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4158 | 41.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8819 | 88.19% |
| OCT2 inhibitior | - | 0.8561 | 85.61% |
| BSEP inhibitior | + | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.7872 | 78.72% |
| CYP3A4 substrate | + | 0.7319 | 73.19% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | + | 0.7131 | 71.31% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.8245 | 82.45% |
| CYP1A2 inhibition | - | 0.8754 | 87.54% |
| CYP2C8 inhibition | + | 0.7166 | 71.66% |
| CYP inhibitory promiscuity | - | 0.8405 | 84.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6909 | 69.09% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5485 | 54.85% |
| Acute Oral Toxicity (c) | III | 0.5304 | 53.04% |
| Estrogen receptor binding | + | 0.6502 | 65.02% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.6711 | 67.11% |
| Glucocorticoid receptor binding | + | 0.7289 | 72.89% |
| Aromatase binding | + | 0.7252 | 72.52% |
| PPAR gamma | + | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.6345 | 63.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6458 | 64.58% |
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 | 99.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.90% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.66% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.75% | 98.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.68% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.62% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.09% | 94.73% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 91.82% | 93.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.42% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.09% | 97.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.71% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.40% | 93.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.82% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.74% | 97.06% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.39% | 80.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.36% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.43% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.16% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.96% | 87.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.98% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.97% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.39% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.60% | 95.83% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 81.98% | 97.15% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.62% | 82.86% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.57% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.53% | 88.42% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.42% | 93.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.41% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
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 | 163105501 |
| LOTUS | LTS0180361 |
| wikiData | Q105207845 |