Natural Product: NPC224700

Natural Product ID:  NPC224700
Common Name:   Colfosceril Palmitate
IUPAC Name:   [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:   129Y83; Colfosceril Palmitate
Molecular Formula:   C40H80NO8P
Standard InCHIKey:  KILNVBDSWZSGLL-KXQOOQHDSA-N
Standard InCHI:  InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[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 urine PMID[24023812]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[18953024]
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
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 1778.3 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 354.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 37578 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 0.5 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 NPC224700 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 NPC320663
0.9254 High Similarity NPC54460
0.9104 High Similarity NPC33267
0.9104 High Similarity NPC324165
0.9104 High Similarity NPC126366
0.9104 High Similarity NPC170963
0.9104 High Similarity NPC169976
0.9104 High Similarity NPC114640
0.8133 Intermediate Similarity NPC474702
0.7973 Intermediate Similarity NPC330017
0.7867 Intermediate Similarity NPC325936
0.7722 Intermediate Similarity NPC196102
0.7722 Intermediate Similarity NPC178758
0.7612 Intermediate Similarity NPC328786
0.7612 Intermediate Similarity NPC474627
0.7612 Intermediate Similarity NPC201338
0.7571 Intermediate Similarity NPC325117
0.7571 Intermediate Similarity NPC322319
0.7571 Intermediate Similarity NPC326651
0.7302 Intermediate Similarity NPC55678
0.7083 Intermediate Similarity NPC238646
0.7077 Intermediate Similarity NPC473872
0.6842 Remote Similarity NPC470268
0.6842 Remote Similarity NPC321873
0.6667 Remote Similarity NPC287811
0.6618 Remote Similarity NPC469937
0.6618 Remote Similarity NPC23155
0.6618 Remote Similarity NPC53463
0.6618 Remote Similarity NPC320588
0.6508 Remote Similarity NPC47363
0.6508 Remote Similarity NPC287231
0.6463 Remote Similarity NPC473984
0.6456 Remote Similarity NPC305223
0.625 Remote Similarity NPC208657
0.619 Remote Similarity NPC203531
0.619 Remote Similarity NPC236579
0.6164 Remote Similarity NPC470363
0.6133 Remote Similarity NPC54925
0.6119 Remote Similarity NPC26253
0.6076 Remote Similarity NPC127145
0.6076 Remote Similarity NPC475930
0.6032 Remote Similarity NPC53541
0.6 Remote Similarity NPC474674
0.597 Remote Similarity NPC106872
0.5955 Remote Similarity NPC83839
0.5952 Remote Similarity NPC477145
0.5952 Remote Similarity NPC473741
0.5949 Remote Similarity NPC475808
0.5949 Remote Similarity NPC28348
0.5949 Remote Similarity NPC474299
0.5949 Remote Similarity NPC474298
0.5949 Remote Similarity NPC473985
0.5914 Remote Similarity NPC329906
0.5909 Remote Similarity NPC63182
0.5909 Remote Similarity NPC145045
0.5909 Remote Similarity NPC52700
0.5909 Remote Similarity NPC105329
0.5875 Remote Similarity NPC474675
0.5875 Remote Similarity NPC137620
0.5873 Remote Similarity NPC250028
0.5873 Remote Similarity NPC165533
0.5873 Remote Similarity NPC256163
0.5873 Remote Similarity NPC149299
0.5873 Remote Similarity NPC12156
0.5873 Remote Similarity NPC28598
0.5873 Remote Similarity NPC40597
0.5873 Remote Similarity NPC161097
0.5857 Remote Similarity NPC325180
0.5857 Remote Similarity NPC35816
0.5846 Remote Similarity NPC317128
0.5823 Remote Similarity NPC206601
0.5823 Remote Similarity NPC475443
0.5823 Remote Similarity NPC473829
0.5821 Remote Similarity NPC324004
0.5821 Remote Similarity NPC326957
0.5821 Remote Similarity NPC328497
0.5797 Remote Similarity NPC90904
0.5769 Remote Similarity NPC469926
0.5758 Remote Similarity NPC273545
0.575 Remote Similarity NPC48218
0.575 Remote Similarity NPC141481
0.575 Remote Similarity NPC324981
0.575 Remote Similarity NPC473559
0.5733 Remote Similarity NPC319131
0.5732 Remote Similarity NPC477643
0.5732 Remote Similarity NPC320865
0.5732 Remote Similarity NPC477641
0.5732 Remote Similarity NPC474403
0.573 Remote Similarity NPC320936
0.5714 Remote Similarity NPC219536
0.5714 Remote Similarity NPC80234
0.5714 Remote Similarity NPC223249
0.5714 Remote Similarity NPC31551
0.57 Remote Similarity NPC227622
0.5699 Remote Similarity NPC39290
0.5699 Remote Similarity NPC159369
0.5698 Remote Similarity NPC315535
0.5698 Remote Similarity NPC478017
0.5698 Remote Similarity NPC315131
0.5696 Remote Similarity NPC135043
0.5696 Remote Similarity NPC315525
0.5679 Remote Similarity NPC211428
0.5679 Remote Similarity NPC241265
0.5679 Remote Similarity NPC285003
0.5679 Remote Similarity NPC473772
0.5672 Remote Similarity NPC30195
0.5672 Remote Similarity NPC12438
0.5667 Remote Similarity NPC192025
0.5667 Remote Similarity NPC125253
0.5667 Remote Similarity NPC253975
0.5663 Remote Similarity NPC178919
0.5663 Remote Similarity NPC308096
0.5663 Remote Similarity NPC291228
0.5663 Remote Similarity NPC263281
0.5663 Remote Similarity NPC206823
0.5625 Remote Similarity NPC148192
0.5625 Remote Similarity NPC127091
0.5625 Remote Similarity NPC469925
0.5625 Remote Similarity NPC22101
0.5625 Remote Similarity NPC330426
0.5625 Remote Similarity NPC104537
0.5625 Remote Similarity NPC271921
0.5618 Remote Similarity NPC47135
0.561 Remote Similarity NPC476660

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC224700 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 NPD8278 Approved
0.9844 High Similarity NPD8277 Approved
0.8095 Intermediate Similarity NPD6950 Discontinued
0.7042 Intermediate Similarity NPD7347 Clinical (unspecified phase)
0.6984 Remote Similarity NPD4840 Approved
0.6984 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6901 Remote Similarity NPD4283 Discontinued
0.6618 Remote Similarity NPD3728 Approved
0.6618 Remote Similarity NPD3730 Approved
0.6508 Remote Similarity NPD2699 Approved
0.6329 Remote Similarity NPD6704 Discontinued
0.6286 Remote Similarity NPD6706 Discontinued
0.6282 Remote Similarity NPD3725 Approved
0.6282 Remote Similarity NPD3726 Approved
0.6197 Remote Similarity NPD6439 Phase 3
0.6133 Remote Similarity NPD1151 Approved
0.6098 Remote Similarity NPD376 Approved
0.6098 Remote Similarity NPD11 Approved
0.6 Remote Similarity NPD7535 Discontinued
0.5857 Remote Similarity NPD9660 Approved
0.5833 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5789 Remote Similarity NPD6949 Clinical (unspecified phase)
0.5732 Remote Similarity NPD2256 Clinical (unspecified phase)
0.57 Remote Similarity NPD8086 Approved
0.57 Remote Similarity NPD8083 Approved
0.57 Remote Similarity NPD8300 Approved
0.57 Remote Similarity NPD8301 Approved
0.57 Remote Similarity NPD8138 Approved
0.57 Remote Similarity NPD8139 Approved
0.57 Remote Similarity NPD8084 Approved
0.57 Remote Similarity NPD8085 Approved
0.57 Remote Similarity NPD8082 Approved
0.5698 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5698 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5696 Remote Similarity NPD5380 Approved
0.5679 Remote Similarity NPD2697 Approved
0.5679 Remote Similarity NPD2695 Approved
0.5679 Remote Similarity NPD2696 Approved
0.5679 Remote Similarity NPD2694 Approved
0.5644 Remote Similarity NPD8276 Approved
0.5644 Remote Similarity NPD8275 Approved
0.5618 Remote Similarity NPD7345 Approved
0.5618 Remote Similarity NPD883 Phase 2
0.5618 Remote Similarity NPD882 Phase 2
0.5616 Remote Similarity NPD4281 Clinical (unspecified phase)
0.5616 Remote Similarity NPD9659 Approved

Structure

External Identifiers

PubChem CID   452110
ChEMBL   CHEMBL1200737
ZINC  

Physicochemical Properties

Molecular Weight:  733.56
ALogP:  -9.5642
MLogP:  4.76
XLogP:  13.852
# Rotatable Bonds:  46
Polar Surface Area:  121
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  50

Download Data

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