Natural Product: NPC81384

Natural Product ID:  NPC81384
Common Name:   Choline Alfoscerate
IUPAC Name:   [(2R)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:   Choline Alfoscerate; Choline Glycerophosphate
Molecular Formula:   C8H20NO6P
Standard InCHIKey:  SUHOQUVVVLNYQR-MRVPVSSYSA-N
Standard InCHI:  InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Canonical SMILES:  OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[15465626]
NPO1797 Homo sapiens Species Hominidae Eukaryota semen PMID[2827914]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[20300169]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[16043031]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 562.3 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 562.3 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC81384 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.75 Intermediate Similarity NPC328786
0.75 Intermediate Similarity NPC474627
0.75 Intermediate Similarity NPC201338
0.6885 Remote Similarity NPC238646
0.6744 Remote Similarity NPC31433
0.6744 Remote Similarity NPC266566
0.6744 Remote Similarity NPC321170
0.6462 Remote Similarity NPC137620
0.6462 Remote Similarity NPC475930
0.6462 Remote Similarity NPC474675
0.6462 Remote Similarity NPC127145
0.6364 Remote Similarity NPC170963
0.6364 Remote Similarity NPC474674
0.6364 Remote Similarity NPC33267
0.6364 Remote Similarity NPC169976
0.6364 Remote Similarity NPC324165
0.6364 Remote Similarity NPC114640
0.6364 Remote Similarity NPC126366
0.6176 Remote Similarity NPC305223
0.6136 Remote Similarity NPC325909
0.6102 Remote Similarity NPC293551
0.6066 Remote Similarity NPC319131
0.6047 Remote Similarity NPC136014
0.5965 Remote Similarity NPC473872
0.5893 Remote Similarity NPC326283
0.5893 Remote Similarity NPC321394
0.5781 Remote Similarity NPC163134
0.5781 Remote Similarity NPC471419
0.5763 Remote Similarity NPC275727
0.5676 Remote Similarity NPC474702
0.5645 Remote Similarity NPC170172
0.5645 Remote Similarity NPC471421
0.5645 Remote Similarity NPC233364
0.5614 Remote Similarity NPC27359
0.5614 Remote Similarity NPC198398
0.5614 Remote Similarity NPC295832

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC81384 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9463 Phase 3
1.0 High Similarity NPD9462 Approved
0.6786 Remote Similarity NPD6950 Discontinued
0.6744 Remote Similarity NPD8237 Approved
0.6512 Remote Similarity NPD8235 Approved
0.6512 Remote Similarity NPD8234 Approved
0.6512 Remote Similarity NPD8236 Phase 1
0.6415 Remote Similarity NPD4840 Approved
0.6275 Remote Similarity NPD9683 Approved
0.6275 Remote Similarity NPD9684 Clinical (unspecified phase)
0.6275 Remote Similarity NPD9682 Approved
0.625 Remote Similarity NPD9681 Approved
0.625 Remote Similarity NPD9680 Approved
0.625 Remote Similarity NPD9464 Approved
0.6047 Remote Similarity NPD110 Approved
0.6047 Remote Similarity NPD8820 Approved
0.6047 Remote Similarity NPD8817 Phase 3
0.6047 Remote Similarity NPD9262 Approved
0.6047 Remote Similarity NPD8819 Approved
0.6047 Remote Similarity NPD8821 Approved
0.6047 Remote Similarity NPD8818 Approved
0.5968 Remote Similarity NPD393 Approved
0.5909 Remote Similarity NPD9060 Approved
0.5893 Remote Similarity NPD9677 Phase 3
0.5893 Remote Similarity NPD9678 Approved
0.5806 Remote Similarity NPD9455 Approved
0.5789 Remote Similarity NPD2692 Approved
0.5789 Remote Similarity NPD2693 Approved
0.5781 Remote Similarity NPD1151 Approved
0.5781 Remote Similarity NPD7347 Clinical (unspecified phase)
0.5735 Remote Similarity NPD8277 Approved
0.5714 Remote Similarity NPD3193 Approved
0.5714 Remote Similarity NPD3192 Approved
0.5667 Remote Similarity NPD9659 Approved
0.5667 Remote Similarity NPD6706 Discontinued
0.566 Remote Similarity NPD9229 Approved
0.5625 Remote Similarity NPD4283 Discontinued
0.5614 Remote Similarity NPD9225 Phase 3
0.5614 Remote Similarity NPD9226 Approved

Structure

External Identifiers

PubChem CID   657272
ChEMBL   CHEMBL1567463
ZINC  

Physicochemical Properties

Molecular Weight:  257.10
ALogP:  -2.9868
MLogP:  1.46
XLogP:  -2.928
# Rotatable Bonds:  14
Polar Surface Area:  108.86
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  16

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs