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Phosmidosine A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0afc3c76-6350-444b-87a7-4a3cd735ca4f
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates
IUPAC Name [(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid
SMILES (Canonical) C1CC(NC1)C(=O)NP(=O)(O)OCC2C(C(C(O2)N3C4=NC=NC(=C4NC3=O)N)O)O
SMILES (Isomeric) C1C[C@H](NC1)C(=O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4NC3=O)N)O)O
InChI InChI=1S/C15H22N7O8P/c16-11-8-12(19-5-18-11)22(15(26)20-8)14-10(24)9(23)7(30-14)4-29-31(27,28)21-13(25)6-2-1-3-17-6/h5-7,9-10,14,17,23-24H,1-4H2,(H,20,26)(H2,16,18,19)(H2,21,25,27,28)/t6-,7+,9+,10+,14+/m0/s1
InChI Key SEHSCEYJWJDMSC-XLZJSAHRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22N7O8P
Molecular Weight 459.35 g/mol
Exact Mass 459.12674768 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -6.30
Atomic LogP (AlogP) -2.69
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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Phosmidosine A
[(2R,3S,4R,5R)-5-(6-Amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid

2D Structure

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2D Structure of Phosmidosine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8784 87.84%
Caco-2 - 0.8931 89.31%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4554 45.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9107 91.07%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7460 74.60%
BSEP inhibitior - 0.9193 91.93%
P-glycoprotein inhibitior - 0.6144 61.44%
P-glycoprotein substrate - 0.5296 52.96%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8268 82.68%
CYP3A4 inhibition - 0.6981 69.81%
CYP2C9 inhibition - 0.8945 89.45%
CYP2C19 inhibition - 0.8761 87.61%
CYP2D6 inhibition - 0.8730 87.30%
CYP1A2 inhibition - 0.8563 85.63%
CYP2C8 inhibition - 0.5936 59.36%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5652 56.52%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9687 96.87%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition - 0.8640 86.40%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.5659 56.59%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7279 72.79%
Acute Oral Toxicity (c) III 0.5732 57.32%
Estrogen receptor binding + 0.6101 61.01%
Androgen receptor binding + 0.6325 63.25%
Thyroid receptor binding + 0.5621 56.21%
Glucocorticoid receptor binding - 0.6472 64.72%
Aromatase binding + 0.6765 67.65%
PPAR gamma + 0.6454 64.54%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6850 68.50%
Fish aquatic toxicity - 0.5139 51.39%

Targets

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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 98.85% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.39% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.87% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.31% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.91% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.90% 98.95%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 87.59% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.19% 80.33%
CHEMBL5957 P21589 5'-nucleotidase 84.96% 97.78%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.46% 94.01%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.20% 93.10%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.19% 89.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.56% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.49% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 83.48% 80.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.36% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.35% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.48% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.96% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.68% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.63% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.39% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.18% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.55% 96.00%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 9955834
LOTUS LTS0022229
wikiData Q77570122