Natural Product: NPC169976

Natural Product ID:  NPC169976
Common Name:   (R)-2-Hydroxy-3-(Stearoyloxy)Propyl 2-(Trimethylammonio)Ethyl Phosphate
IUPAC Name:   [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:  
Molecular Formula:   C26H54NO7P
Standard InCHIKey:  IHNKQIMGVNPMTC-RUZDIDTESA-N
Standard InCHI:  InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)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 saliva DOI[10.1007/s11306-015-0840-5]
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[21886157]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[21359215]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[22546835]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 29.5 % 24206765
NPT2 Others Unspecified Activity = 38.7 % 24206765
NPT2 Others Unspecified Activity = 59.3 % 24206765
NPT2 Others Unspecified Activity = 88.8 % 24206765

  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 NPC169976 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
1.0 High Similarity NPC114640
1.0 High Similarity NPC33267
1.0 High Similarity NPC324165
1.0 High Similarity NPC126366
1.0 High Similarity NPC170963
0.9104 High Similarity NPC320663
0.9104 High Similarity NPC224700
0.8986 High Similarity NPC54460
0.8904 High Similarity NPC474702
0.875 High Similarity NPC330017
0.8462 Intermediate Similarity NPC328786
0.8462 Intermediate Similarity NPC474627
0.8462 Intermediate Similarity NPC201338
0.8442 Intermediate Similarity NPC178758
0.8442 Intermediate Similarity NPC196102
0.7857 Intermediate Similarity NPC238646
0.7436 Intermediate Similarity NPC325936
0.7424 Intermediate Similarity NPC320588
0.7424 Intermediate Similarity NPC53463
0.7424 Intermediate Similarity NPC469937
0.7424 Intermediate Similarity NPC23155
0.7361 Intermediate Similarity NPC326651
0.7361 Intermediate Similarity NPC325117
0.7361 Intermediate Similarity NPC322319
0.7333 Intermediate Similarity NPC470268
0.7333 Intermediate Similarity NPC321873
0.7143 Intermediate Similarity NPC305223
0.6923 Remote Similarity NPC26253
0.6901 Remote Similarity NPC470363
0.6818 Remote Similarity NPC55678
0.6753 Remote Similarity NPC475930
0.6753 Remote Similarity NPC127145
0.6707 Remote Similarity NPC473984
0.6667 Remote Similarity NPC474674
0.6538 Remote Similarity NPC474675
0.6538 Remote Similarity NPC137620
0.6515 Remote Similarity NPC106872
0.6484 Remote Similarity NPC329906
0.6471 Remote Similarity NPC287811
0.6377 Remote Similarity NPC473872
0.6364 Remote Similarity NPC81384
0.6364 Remote Similarity NPC328497
0.6364 Remote Similarity NPC324004
0.6324 Remote Similarity NPC90904
0.6308 Remote Similarity NPC47363
0.6308 Remote Similarity NPC287231
0.6282 Remote Similarity NPC469925
0.6282 Remote Similarity NPC22101
0.6282 Remote Similarity NPC104537
0.6282 Remote Similarity NPC271921
0.6282 Remote Similarity NPC206601
0.6282 Remote Similarity NPC330426
0.6282 Remote Similarity NPC127091
0.6282 Remote Similarity NPC473829
0.6282 Remote Similarity NPC475443
0.6282 Remote Similarity NPC148192
0.6232 Remote Similarity NPC100096
0.6216 Remote Similarity NPC319131
0.6212 Remote Similarity NPC30195
0.6212 Remote Similarity NPC12438
0.6203 Remote Similarity NPC473559
0.6203 Remote Similarity NPC474299
0.6203 Remote Similarity NPC475808
0.6203 Remote Similarity NPC324981
0.6203 Remote Similarity NPC141481
0.6203 Remote Similarity NPC473985
0.6203 Remote Similarity NPC28348
0.6203 Remote Similarity NPC474298
0.6203 Remote Similarity NPC48218
0.6197 Remote Similarity NPC289979
0.618 Remote Similarity NPC83839
0.6173 Remote Similarity NPC474403
0.6125 Remote Similarity NPC285003
0.6125 Remote Similarity NPC473772
0.6125 Remote Similarity NPC241265
0.6098 Remote Similarity NPC208657
0.6087 Remote Similarity NPC159369
0.6087 Remote Similarity NPC39290
0.6049 Remote Similarity NPC476660
0.6029 Remote Similarity NPC200618
0.6029 Remote Similarity NPC131770
0.6023 Remote Similarity NPC47135
0.6 Remote Similarity NPC82315
0.6 Remote Similarity NPC50228
0.6 Remote Similarity NPC203531
0.6 Remote Similarity NPC236579
0.6 Remote Similarity NPC174485
0.6 Remote Similarity NPC97736
0.5976 Remote Similarity NPC477641
0.5976 Remote Similarity NPC477643
0.5976 Remote Similarity NPC185419
0.5976 Remote Similarity NPC184550
0.5976 Remote Similarity NPC320865
0.5974 Remote Similarity NPC325773
0.5974 Remote Similarity NPC235788
0.5942 Remote Similarity NPC304162
0.5926 Remote Similarity NPC211428
0.5904 Remote Similarity NPC308096
0.5904 Remote Similarity NPC291228
0.5904 Remote Similarity NPC163812
0.5904 Remote Similarity NPC206823
0.59 Remote Similarity NPC227622
0.5897 Remote Similarity NPC314103
0.5889 Remote Similarity NPC192025
0.5889 Remote Similarity NPC125253
0.5889 Remote Similarity NPC253975
0.5875 Remote Similarity NPC286842
0.5854 Remote Similarity NPC306973
0.5854 Remote Similarity NPC42526
0.5851 Remote Similarity NPC476019
0.5846 Remote Similarity NPC53541
0.5833 Remote Similarity NPC474321
0.5821 Remote Similarity NPC469781
0.5814 Remote Similarity NPC316242
0.5806 Remote Similarity NPC292345
0.5806 Remote Similarity NPC322966
0.5789 Remote Similarity NPC17935
0.5778 Remote Similarity NPC320936
0.5769 Remote Similarity NPC54925
0.5765 Remote Similarity NPC228411
0.5761 Remote Similarity NPC477728
0.5747 Remote Similarity NPC478017
0.5747 Remote Similarity NPC317263
0.5747 Remote Similarity NPC315131
0.5747 Remote Similarity NPC315535
0.5735 Remote Similarity NPC105329
0.5735 Remote Similarity NPC63182
0.5735 Remote Similarity NPC52700
0.5735 Remote Similarity NPC145045
0.5732 Remote Similarity NPC476285
0.5732 Remote Similarity NPC477642
0.5732 Remote Similarity NPC476291
0.5714 Remote Similarity NPC9763
0.5714 Remote Similarity NPC475260
0.5714 Remote Similarity NPC169085
0.5714 Remote Similarity NPC473775
0.5714 Remote Similarity NPC43219
0.5714 Remote Similarity NPC473699
0.5714 Remote Similarity NPC475232
0.5714 Remote Similarity NPC225748
0.5714 Remote Similarity NPC474100
0.5714 Remote Similarity NPC51249
0.5714 Remote Similarity NPC39266
0.5698 Remote Similarity NPC477350
0.5694 Remote Similarity NPC325180
0.5694 Remote Similarity NPC35816
0.5692 Remote Similarity NPC161097
0.5692 Remote Similarity NPC250028
0.5692 Remote Similarity NPC12156
0.5692 Remote Similarity NPC165533
0.5692 Remote Similarity NPC256163
0.5692 Remote Similarity NPC28598
0.5692 Remote Similarity NPC149299
0.5692 Remote Similarity NPC40597
0.5673 Remote Similarity NPC137453
0.5672 Remote Similarity NPC74845
0.5672 Remote Similarity NPC317128
0.5652 Remote Similarity NPC326957
0.5647 Remote Similarity NPC86064
0.5641 Remote Similarity NPC17455
0.5632 Remote Similarity NPC476782
0.5632 Remote Similarity NPC216883
0.5632 Remote Similarity NPC476781
0.5632 Remote Similarity NPC233108
0.5632 Remote Similarity NPC476783
0.5625 Remote Similarity NPC476657
0.5625 Remote Similarity NPC476330
0.5625 Remote Similarity NPC469926
0.5625 Remote Similarity NPC76881
0.5625 Remote Similarity NPC476654
0.5625 Remote Similarity NPC474402
0.5625 Remote Similarity NPC476655
0.5625 Remote Similarity NPC12040
0.5606 Remote Similarity NPC171736
0.5606 Remote Similarity NPC307783
0.5606 Remote Similarity NPC209970
0.5606 Remote Similarity NPC196924
0.5606 Remote Similarity NPC149184
0.5606 Remote Similarity NPC216630
0.56 Remote Similarity NPC293551

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC169976 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
0.9254 High Similarity NPD8277 Approved
0.9104 High Similarity NPD8278 Approved
0.7846 Intermediate Similarity NPD6950 Discontinued
0.7424 Intermediate Similarity NPD3730 Approved
0.7424 Intermediate Similarity NPD3728 Approved
0.7183 Intermediate Similarity NPD4283 Discontinued
0.6849 Remote Similarity NPD7347 Clinical (unspecified phase)
0.6769 Remote Similarity NPD4840 Approved
0.6769 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6543 Remote Similarity NPD11 Approved
0.6543 Remote Similarity NPD376 Approved
0.6364 Remote Similarity NPD9462 Approved
0.6364 Remote Similarity NPD9463 Phase 3
0.6308 Remote Similarity NPD2699 Approved
0.6207 Remote Similarity NPD882 Phase 2
0.6207 Remote Similarity NPD883 Phase 2
0.6184 Remote Similarity NPD1151 Approved
0.6125 Remote Similarity NPD3725 Approved
0.6125 Remote Similarity NPD3726 Approved
0.6111 Remote Similarity NPD6706 Discontinued
0.6027 Remote Similarity NPD6439 Phase 3
0.6023 Remote Similarity NPD7345 Approved
0.5976 Remote Similarity NPD6704 Discontinued
0.5976 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5972 Remote Similarity NPD3729 Clinical (unspecified phase)
0.59 Remote Similarity NPD8083 Approved
0.59 Remote Similarity NPD8086 Approved
0.59 Remote Similarity NPD8085 Approved
0.59 Remote Similarity NPD8139 Approved
0.59 Remote Similarity NPD8138 Approved
0.59 Remote Similarity NPD8082 Approved
0.59 Remote Similarity NPD8084 Approved
0.589 Remote Similarity NPD9659 Approved
0.5854 Remote Similarity NPD7535 Discontinued
0.5844 Remote Similarity NPD6949 Clinical (unspecified phase)
0.5842 Remote Similarity NPD8276 Approved
0.5842 Remote Similarity NPD8275 Approved
0.5806 Remote Similarity NPD618 Clinical (unspecified phase)
0.5784 Remote Similarity NPD8081 Approved
0.575 Remote Similarity NPD5380 Approved
0.5747 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5747 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5728 Remote Similarity NPD8393 Approved
0.5727 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5696 Remote Similarity NPD7909 Approved
0.5694 Remote Similarity NPD9660 Approved
0.5673 Remote Similarity NPD8307 Discontinued
0.5673 Remote Similarity NPD8140 Approved
0.567 Remote Similarity NPD8394 Approved
0.567 Remote Similarity NPD6948 Phase 3
0.5606 Remote Similarity NPD2270 Approved

Structure

External Identifiers

PubChem CID   497299
ChEMBL   CHEMBL3093101
ZINC  

Physicochemical Properties

Molecular Weight:  523.36
ALogP:  -6.8515
MLogP:  3.33
XLogP:  6.6
# Rotatable Bonds:  32
Polar Surface Area:  114.93
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  35

Download Data

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Structure MOL file  
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