Natural Product: NPC238646

Natural Product ID:  NPC238646
Common Name:   1-O-(15'-Methylhexadecyl)-Sn-Glycero-3-Phosphocholine
IUPAC Name:   [(2R)-2-hydroxy-3-(15-methylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:  
Molecular Formula:   C25H54NO6P
Standard InCHIKey:  RQCNXHQIZGDHRA-RUZDIDTESA-N
Standard InCHI:  InChI=1S/C25H54NO6P/c1-24(2)18-16-14-12-10-8-6-7-9-11-13-15-17-20-30-22-25(27)23-32-33(28,29)31-21-19-26(3,4)5/h24-25,27H,6-23H2,1-5H3/t25-/m1/s1
Canonical SMILES:  O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCC(C)C
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
NPO85 Spirastrella abata Species Spirastrellidae Eukaryota PMID[10579872]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 320 ug/ml 26046820

  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 NPC238646 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
0.9167 High Similarity NPC474627
0.9167 High Similarity NPC201338
0.9167 High Similarity NPC328786
0.8219 Intermediate Similarity NPC474702
0.8056 Intermediate Similarity NPC330017
0.7857 Intermediate Similarity NPC33267
0.7857 Intermediate Similarity NPC169976
0.7857 Intermediate Similarity NPC126366
0.7857 Intermediate Similarity NPC324165
0.7857 Intermediate Similarity NPC170963
0.7857 Intermediate Similarity NPC114640
0.7639 Intermediate Similarity NPC305223
0.7222 Intermediate Similarity NPC127145
0.7222 Intermediate Similarity NPC475930
0.7123 Intermediate Similarity NPC474674
0.7083 Intermediate Similarity NPC320663
0.7083 Intermediate Similarity NPC224700
0.7027 Intermediate Similarity NPC54460
0.6986 Remote Similarity NPC137620
0.6986 Remote Similarity NPC474675
0.6901 Remote Similarity NPC474402
0.6885 Remote Similarity NPC81384
0.6875 Remote Similarity NPC473872
0.6707 Remote Similarity NPC178758
0.6707 Remote Similarity NPC196102
0.6667 Remote Similarity NPC470268
0.6667 Remote Similarity NPC319131
0.6486 Remote Similarity NPC195165
0.6429 Remote Similarity NPC174485
0.6377 Remote Similarity NPC322148
0.6375 Remote Similarity NPC325936
0.6364 Remote Similarity NPC474403
0.6292 Remote Similarity NPC329906
0.6234 Remote Similarity NPC477200
0.6197 Remote Similarity NPC470363
0.6027 Remote Similarity NPC17455
0.6 Remote Similarity NPC293551
0.6 Remote Similarity NPC93630
0.5904 Remote Similarity NPC473984
0.5902 Remote Similarity NPC152008
0.5882 Remote Similarity NPC82799
0.5882 Remote Similarity NPC149908
0.5882 Remote Similarity NPC45906
0.5882 Remote Similarity NPC31313
0.5882 Remote Similarity NPC288415
0.5882 Remote Similarity NPC81006
0.5875 Remote Similarity NPC43219
0.5867 Remote Similarity NPC476702
0.5862 Remote Similarity NPC476523
0.5833 Remote Similarity NPC197039
0.5811 Remote Similarity NPC145627
0.5802 Remote Similarity NPC86064
0.5797 Remote Similarity NPC270041
0.5781 Remote Similarity NPC62014
0.5775 Remote Similarity NPC8979
0.5733 Remote Similarity NPC471419
0.5733 Remote Similarity NPC163134
0.5714 Remote Similarity NPC477756
0.5714 Remote Similarity NPC477751
0.5714 Remote Similarity NPC477752
0.5714 Remote Similarity NPC477764
0.5652 Remote Similarity NPC123814
0.5647 Remote Similarity NPC90839
0.5641 Remote Similarity NPC74555
0.5641 Remote Similarity NPC477754
0.5641 Remote Similarity NPC306763
0.5641 Remote Similarity NPC266242
0.5641 Remote Similarity NPC477759
0.5641 Remote Similarity NPC254617
0.5641 Remote Similarity NPC477760
0.5641 Remote Similarity NPC477758
0.5641 Remote Similarity NPC477761
0.5625 Remote Similarity NPC476696
0.5625 Remote Similarity NPC476695
0.5625 Remote Similarity NPC476694
0.5625 Remote Similarity NPC321873
0.5616 Remote Similarity NPC471421
0.5616 Remote Similarity NPC233364
0.5606 Remote Similarity NPC8597
0.5606 Remote Similarity NPC289484
0.5606 Remote Similarity NPC319709
0.5604 Remote Similarity NPC470284
0.56 Remote Similarity NPC172622

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC238646 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
0.85 High Similarity NPD6950 Discontinued
0.8154 Intermediate Similarity NPD7347 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD4840 Approved
0.7222 Intermediate Similarity NPD8277 Approved
0.7083 Intermediate Similarity NPD8278 Approved
0.6984 Remote Similarity NPD7348 Clinical (unspecified phase)
0.6885 Remote Similarity NPD9462 Approved
0.6885 Remote Similarity NPD9463 Phase 3
0.6567 Remote Similarity NPD6706 Discontinued
0.6471 Remote Similarity NPD6439 Phase 3
0.625 Remote Similarity NPD6949 Clinical (unspecified phase)
0.625 Remote Similarity NPD4283 Discontinued
0.6234 Remote Similarity NPD7535 Discontinued
0.5978 Remote Similarity NPD6948 Phase 3
0.5949 Remote Similarity NPD3187 Discontinued
0.5921 Remote Similarity NPD5380 Approved
0.5902 Remote Similarity NPD7536 Approved
0.5784 Remote Similarity NPD3188 Approved
0.5658 Remote Similarity NPD4272 Discontinued
0.5652 Remote Similarity NPD3215 Phase 1
0.5606 Remote Similarity NPD3211 Approved

Structure

External Identifiers

PubChem CID   10074520
ChEMBL   CHEMBL479688
ZINC  

Physicochemical Properties

Molecular Weight:  495.37
ALogP:  -5.2965
MLogP:  3.33
XLogP:  6.277
# Rotatable Bonds:  31
Polar Surface Area:  97.86
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  33

Download Data

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Similar NPs/Drugs