Natural Product: NPC198126

Natural Product ID:  NPC198126
Common Name:   Oxybate
IUPAC Name:   4-hydroxybutanoic acid
Synonyms:   Oxybate; Xyrem
Molecular Formula:   C4H8O3
Standard InCHIKey:  SJZRECIVHVDYJC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
Canonical SMILES:  OCCCC(=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 blood Tietz NW eds. Clinical guide to laboratory tests, 2nd ed., 1990:166-167, WB Saunders, Philadelphia.
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 cerebrospinal fluid PMID[2407302]
NPO29607 Citri sarcodactylis fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1405 Individual Protein Gamma-hydroxybutyrate receptor Rattus norvegicus Inhibition = 55 % 3361576
NPT1405 Individual Protein Gamma-hydroxybutyrate receptor Rattus norvegicus Inhibition = 35 % 3361576
NPT1405 Individual Protein Gamma-hydroxybutyrate receptor Rattus norvegicus IC50 = 6600 nM 3361576
NPT1405 Individual Protein Gamma-hydroxybutyrate receptor Rattus norvegicus IC50 = 25000 nM 15927467
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Inhibition = 35.5 % 15927467
NPT995 Protein Complex GABA B receptor Rattus norvegicus Inhibition = 41.1 % 15927467
NPT2 Others Unspecified Ki = 4300 nM 19053823
NPT2 Others Unspecified Ki = 3981.07 nM 19053823
NPT2 Others Unspecified Ki = 4300 nM 20715819
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 65000000 nM 21955456
NPT873 Individual Protein Monocarboxylate transporter 2 Homo sapiens Activity = 10 % 9786900
NPT706 Individual Protein Monocarboxylate transporter 1 Rattus norvegicus Activity = 40 % 9786900
NPT2 Others Unspecified Ki = 4300 nM 24053696
NPT2 Others Unspecified IC50 = 1148.15 nM 24053696
NPT2 Others Unspecified IC50 = 1140 nM 24053696

  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 NPC198126 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
0.875 High Similarity NPC316685
0.8 Intermediate Similarity NPC236709
0.7931 Intermediate Similarity NPC149209
0.7647 Intermediate Similarity NPC317203
0.7647 Intermediate Similarity NPC168052
0.7647 Intermediate Similarity NPC250870
0.7647 Intermediate Similarity NPC191084
0.7429 Intermediate Similarity NPC5505
0.7368 Intermediate Similarity NPC35661
0.7188 Intermediate Similarity NPC61066
0.7188 Intermediate Similarity NPC122768
0.7188 Intermediate Similarity NPC104195
0.7188 Intermediate Similarity NPC151140
0.7188 Intermediate Similarity NPC174368
0.7188 Intermediate Similarity NPC180423
0.7143 Intermediate Similarity NPC219266
0.7097 Intermediate Similarity NPC143211
0.7059 Intermediate Similarity NPC108238
0.7 Intermediate Similarity NPC28246
0.6923 Remote Similarity NPC121018
0.6923 Remote Similarity NPC97444
0.6923 Remote Similarity NPC19044
0.6923 Remote Similarity NPC24751
0.6923 Remote Similarity NPC100742
0.6923 Remote Similarity NPC192402
0.6875 Remote Similarity NPC234005
0.6857 Remote Similarity NPC7814
0.6842 Remote Similarity NPC316217
0.6842 Remote Similarity NPC222792
0.6829 Remote Similarity NPC38891
0.6829 Remote Similarity NPC242655
0.6774 Remote Similarity NPC166804
0.6774 Remote Similarity NPC314668
0.6774 Remote Similarity NPC230726
0.6765 Remote Similarity NPC280532
0.6667 Remote Similarity NPC292641
0.6571 Remote Similarity NPC175342
0.6571 Remote Similarity NPC18224
0.6571 Remote Similarity NPC328710
0.6571 Remote Similarity NPC125575
0.6552 Remote Similarity NPC181153
0.6486 Remote Similarity NPC1037
0.6471 Remote Similarity NPC320981
0.6471 Remote Similarity NPC21374
0.6452 Remote Similarity NPC3693
0.6452 Remote Similarity NPC41485
0.6452 Remote Similarity NPC32280
0.6389 Remote Similarity NPC307027
0.6389 Remote Similarity NPC127142
0.6333 Remote Similarity NPC8187
0.6316 Remote Similarity NPC321569
0.6316 Remote Similarity NPC206924
0.6286 Remote Similarity NPC76217
0.6286 Remote Similarity NPC12904
0.6286 Remote Similarity NPC307739
0.625 Remote Similarity NPC240109
0.6222 Remote Similarity NPC328954
0.6216 Remote Similarity NPC325165
0.6207 Remote Similarity NPC294703
0.619 Remote Similarity NPC319680
0.6176 Remote Similarity NPC270334
0.6136 Remote Similarity NPC136159
0.6129 Remote Similarity NPC110107
0.6129 Remote Similarity NPC199270
0.6111 Remote Similarity NPC286695
0.6111 Remote Similarity NPC35371
0.6111 Remote Similarity NPC99700
0.6111 Remote Similarity NPC41007
0.6111 Remote Similarity NPC178643
0.6111 Remote Similarity NPC168714
0.6061 Remote Similarity NPC283626
0.6061 Remote Similarity NPC248233
0.6061 Remote Similarity NPC320326
0.6053 Remote Similarity NPC24967
0.6053 Remote Similarity NPC134782
0.6053 Remote Similarity NPC321699
0.6053 Remote Similarity NPC155263
0.6053 Remote Similarity NPC103612
0.6 Remote Similarity NPC302611
0.6 Remote Similarity NPC16947
0.5952 Remote Similarity NPC313565
0.5952 Remote Similarity NPC228782
0.5952 Remote Similarity NPC259982
0.5946 Remote Similarity NPC154396
0.5938 Remote Similarity NPC88887
0.5938 Remote Similarity NPC213764
0.5938 Remote Similarity NPC165122
0.5909 Remote Similarity NPC12438
0.5909 Remote Similarity NPC30195
0.5897 Remote Similarity NPC317945
0.5897 Remote Similarity NPC109026
0.5897 Remote Similarity NPC158179
0.5897 Remote Similarity NPC252843
0.5882 Remote Similarity NPC281943
0.5882 Remote Similarity NPC33415
0.5882 Remote Similarity NPC317739
0.5882 Remote Similarity NPC301586
0.587 Remote Similarity NPC46254
0.5862 Remote Similarity NPC236761
0.5854 Remote Similarity NPC320331
0.5833 Remote Similarity NPC328569
0.5833 Remote Similarity NPC212144
0.5833 Remote Similarity NPC277878
0.5814 Remote Similarity NPC43264
0.5806 Remote Similarity NPC203105
0.5806 Remote Similarity NPC23508
0.5806 Remote Similarity NPC52403
0.5789 Remote Similarity NPC289344
0.5778 Remote Similarity NPC328497
0.5778 Remote Similarity NPC324004
0.5758 Remote Similarity NPC286233
0.5758 Remote Similarity NPC3343
0.5758 Remote Similarity NPC259649
0.5758 Remote Similarity NPC201132
0.5758 Remote Similarity NPC127134
0.575 Remote Similarity NPC128713
0.575 Remote Similarity NPC325454
0.575 Remote Similarity NPC73245
0.575 Remote Similarity NPC38930
0.575 Remote Similarity NPC268826
0.575 Remote Similarity NPC18188
0.5714 Remote Similarity NPC248139
0.5714 Remote Similarity NPC127696
0.5714 Remote Similarity NPC196612
0.5714 Remote Similarity NPC323401
0.5714 Remote Similarity NPC19676
0.5682 Remote Similarity NPC270088
0.5676 Remote Similarity NPC14778
0.5676 Remote Similarity NPC217218
0.5676 Remote Similarity NPC322892
0.5652 Remote Similarity NPC327542
0.5652 Remote Similarity NPC131770
0.5652 Remote Similarity NPC106872
0.5652 Remote Similarity NPC200618
0.5641 Remote Similarity NPC159089
0.5641 Remote Similarity NPC80396
0.5641 Remote Similarity NPC80641
0.5641 Remote Similarity NPC154642
0.5625 Remote Similarity NPC8368
0.5625 Remote Similarity NPC23071
0.5625 Remote Similarity NPC87529
0.5625 Remote Similarity NPC94144
0.5625 Remote Similarity NPC256186
0.5625 Remote Similarity NPC245688
0.561 Remote Similarity NPC183424
0.561 Remote Similarity NPC3531
0.561 Remote Similarity NPC118968
0.561 Remote Similarity NPC201844
0.561 Remote Similarity NPC294085
0.561 Remote Similarity NPC329545
0.561 Remote Similarity NPC261080
0.561 Remote Similarity NPC214610
0.561 Remote Similarity NPC301585
0.561 Remote Similarity NPC94368
0.561 Remote Similarity NPC301696
0.561 Remote Similarity NPC154186
0.561 Remote Similarity NPC14227
0.561 Remote Similarity NPC113928
0.561 Remote Similarity NPC279026
0.56 Remote Similarity NPC6883

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC198126 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 NPD8618 Approved
0.9643 High Similarity NPD8617 Approved
0.9643 High Similarity NPD8619 Approved
0.8 Intermediate Similarity NPD8594 Approved
0.8 Intermediate Similarity NPD8593 Approved
0.7 Intermediate Similarity NPD8592 Approved
0.7 Intermediate Similarity NPD8591 Approved
0.6923 Remote Similarity NPD8598 Approved
0.6923 Remote Similarity NPD8602 Approved
0.6923 Remote Similarity NPD8601 Approved
0.6923 Remote Similarity NPD8603 Approved
0.6923 Remote Similarity NPD8605 Approved
0.6923 Remote Similarity NPD8600 Approved
0.6923 Remote Similarity NPD8604 Approved
0.6923 Remote Similarity NPD8599 Approved
0.6857 Remote Similarity NPD900 Approved
0.6857 Remote Similarity NPD8857 Approved
0.6667 Remote Similarity NPD8596 Approved
0.6552 Remote Similarity NPD8201 Phase 2
0.6552 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6552 Remote Similarity NPD8615 Phase 2
0.6486 Remote Similarity NPD8597 Approved
0.6471 Remote Similarity NPD8590 Approved
0.6286 Remote Similarity NPD8205 Approved
0.6286 Remote Similarity NPD8202 Approved
0.6061 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6 Remote Similarity NPD54 Approved
0.6 Remote Similarity NPD8203 Approved
0.6 Remote Similarity NPD55 Approved
0.6 Remote Similarity NPD8206 Approved
0.6 Remote Similarity NPD8204 Approved
0.5882 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9007 Approved
0.5833 Remote Similarity NPD8960 Approved
0.5833 Remote Similarity NPD64 Approved
0.5833 Remote Similarity NPD9010 Approved
0.5833 Remote Similarity NPD8595 Approved
0.5833 Remote Similarity NPD65 Approved
0.5833 Remote Similarity NPD72 Approved
0.5833 Remote Similarity NPD66 Approved
0.5833 Remote Similarity NPD9008 Approved
0.5833 Remote Similarity NPD9009 Approved
0.5833 Remote Similarity NPD9011 Approved
0.5758 Remote Similarity NPD8989 Approved
0.5758 Remote Similarity NPD8189 Approved
0.575 Remote Similarity NPD8623 Phase 1
0.5714 Remote Similarity NPD62 Approved
0.561 Remote Similarity NPD9655 Approved
0.561 Remote Similarity NPD77 Approved
0.561 Remote Similarity NPD9448 Phase 2
0.561 Remote Similarity NPD633 Phase 3
0.561 Remote Similarity NPD9450 Approved

Structure

External Identifiers

PubChem CID   10413
ChEMBL   CHEMBL1342
ZINC  

Physicochemical Properties

Molecular Weight:  104.05
ALogP:  -0.9417
MLogP:  1.57
XLogP:  -0.601
# Rotatable Bonds:  5
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs