Natural Product: NPC310220

Natural Product ID:  NPC310220
Common Name:   Meglutol
IUPAC Name:   3-hydroxy-3-methylpentanedioic acid
Synonyms:   CB-337; Meglutol
Molecular Formula:   C6H10O5
Standard InCHIKey:  NPOAOTPXWNWTSH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
Canonical SMILES:  OC(=O)CC(CC(=O)O)(O)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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-012-0464-y]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT463 Individual Protein HMG-CoA reductase Rattus norvegicus Inhibition = 0 % 3989819
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition < 10 % 6196482
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 12 % 6196482
NPT253 Individual Protein HMG-CoA reductase Homo sapiens Ki = 23.5 nM 15686898
NPT253 Individual Protein HMG-CoA reductase Homo sapiens IC50 = 4000 nM 15686898
NPT32 Organism Mus musculus Mus musculus Activity = -41.7 % 7595594
NPT140 Organism Artemia Artemia LC50 = 228 ppm 7595594
NPT32 Organism Mus musculus Mus musculus LD50 = 7.33 mg/kg 7595594
NPT32 Organism Mus musculus Mus musculus LD50 = 3.23 mg/kg 7595594
NPT605 Organism Homo sapiens Homo sapiens Activity = 11 % 7595594
NPT605 Organism Homo sapiens Homo sapiens Activity = 13 % 7595594
NPT32 Organism Mus musculus Mus musculus Activity = 7.9 % 7595594
NPT32 Organism Mus musculus Mus musculus Activity = -21 % 7595594

  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 NPC310220 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
0.8261 Intermediate Similarity NPC293378
0.8049 Intermediate Similarity NPC325454
0.8 Intermediate Similarity NPC133771
0.7959 Intermediate Similarity NPC65985
0.7755 Intermediate Similarity NPC317680
0.7692 Intermediate Similarity NPC125575
0.7674 Intermediate Similarity NPC240109
0.7647 Intermediate Similarity NPC68743
0.7647 Intermediate Similarity NPC60830
0.75 Intermediate Similarity NPC198377
0.7451 Intermediate Similarity NPC6883
0.7381 Intermediate Similarity NPC206924
0.7255 Intermediate Similarity NPC19676
0.7255 Intermediate Similarity NPC323401
0.7222 Intermediate Similarity NPC179624
0.7 Intermediate Similarity NPC280532
0.6923 Remote Similarity NPC174368
0.6829 Remote Similarity NPC94196
0.6818 Remote Similarity NPC128713
0.6818 Remote Similarity NPC38930
0.6727 Remote Similarity NPC61567
0.6667 Remote Similarity NPC469921
0.6667 Remote Similarity NPC7814
0.6667 Remote Similarity NPC127142
0.6667 Remote Similarity NPC3531
0.6591 Remote Similarity NPC252843
0.6585 Remote Similarity NPC328569
0.6552 Remote Similarity NPC469923
0.6512 Remote Similarity NPC191084
0.6512 Remote Similarity NPC168052
0.6512 Remote Similarity NPC250870
0.65 Remote Similarity NPC122768
0.65 Remote Similarity NPC104195
0.65 Remote Similarity NPC151140
0.65 Remote Similarity NPC61066
0.6471 Remote Similarity NPC46254
0.6471 Remote Similarity NPC476469
0.6429 Remote Similarity NPC175342
0.6429 Remote Similarity NPC18224
0.6429 Remote Similarity NPC328710
0.6393 Remote Similarity NPC241949
0.6383 Remote Similarity NPC248763
0.6383 Remote Similarity NPC325452
0.6341 Remote Similarity NPC320981
0.6341 Remote Similarity NPC241404
0.6327 Remote Similarity NPC242655
0.6327 Remote Similarity NPC38891
0.6279 Remote Similarity NPC307027
0.6222 Remote Similarity NPC317945
0.6222 Remote Similarity NPC109026
0.6207 Remote Similarity NPC475821
0.6207 Remote Similarity NPC469924
0.6154 Remote Similarity NPC149209
0.6122 Remote Similarity NPC319680
0.6111 Remote Similarity NPC277878
0.6 Remote Similarity NPC155263
0.6 Remote Similarity NPC196612
0.6 Remote Similarity NPC134782
0.5965 Remote Similarity NPC473936
0.5962 Remote Similarity NPC200618
0.5962 Remote Similarity NPC131770
0.5926 Remote Similarity NPC15129
0.5918 Remote Similarity NPC289686
0.5902 Remote Similarity NPC474552
0.5882 Remote Similarity NPC314679
0.587 Remote Similarity NPC158179
0.5814 Remote Similarity NPC228727
0.5814 Remote Similarity NPC212144
0.5778 Remote Similarity NPC317203
0.5778 Remote Similarity NPC316685
0.575 Remote Similarity NPC230726
0.575 Remote Similarity NPC314668
0.575 Remote Similarity NPC3343
0.5745 Remote Similarity NPC268826
0.5745 Remote Similarity NPC73245
0.5741 Remote Similarity NPC90904
0.5738 Remote Similarity NPC469922
0.5714 Remote Similarity NPC292641
0.5714 Remote Similarity NPC476330
0.5714 Remote Similarity NPC35661
0.5714 Remote Similarity NPC248139
0.5686 Remote Similarity NPC55023
0.5686 Remote Similarity NPC270088
0.566 Remote Similarity NPC247546
0.566 Remote Similarity NPC477878
0.566 Remote Similarity NPC172086
0.566 Remote Similarity NPC324793
0.5652 Remote Similarity NPC1037
0.5625 Remote Similarity NPC201844
0.5625 Remote Similarity NPC222792
0.5625 Remote Similarity NPC214610
0.5625 Remote Similarity NPC154186
0.5625 Remote Similarity NPC279026
0.5625 Remote Similarity NPC316217
0.5625 Remote Similarity NPC118968
0.5625 Remote Similarity NPC301696
0.5625 Remote Similarity NPC113928
0.5625 Remote Similarity NPC183424
0.5625 Remote Similarity NPC14227
0.5625 Remote Similarity NPC301585
0.5625 Remote Similarity NPC294085
0.5625 Remote Similarity NPC261080
0.5614 Remote Similarity NPC154626
0.56 Remote Similarity NPC228782
0.56 Remote Similarity NPC313565
0.56 Remote Similarity NPC259982

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC310220 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
0.8261 Intermediate Similarity NPD71 Approved
0.8261 Intermediate Similarity NPD9126 Approved
0.8261 Intermediate Similarity NPD9129 Approved
0.8043 Intermediate Similarity NPD9130 Phase 3
0.8043 Intermediate Similarity NPD9122 Approved
0.8043 Intermediate Similarity NPD9124 Approved
0.8043 Intermediate Similarity NPD108 Approved
0.8043 Intermediate Similarity NPD9128 Approved
0.8043 Intermediate Similarity NPD9125 Approved
0.8043 Intermediate Similarity NPD9123 Approved
0.8043 Intermediate Similarity NPD70 Approved
0.8043 Intermediate Similarity NPD9127 Approved
0.8043 Intermediate Similarity NPD9121 Approved
0.8043 Intermediate Similarity NPD109 Approved
0.7111 Intermediate Similarity NPD9116 Phase 1
0.6809 Remote Similarity NPD8975 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8974 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9450 Approved
0.6667 Remote Similarity NPD8857 Approved
0.6667 Remote Similarity NPD77 Approved
0.6522 Remote Similarity NPD9635 Discontinued
0.6341 Remote Similarity NPD8590 Approved
0.6226 Remote Similarity NPD9638 Phase 2
0.6222 Remote Similarity NPD9117 Approved
0.6222 Remote Similarity NPD9113 Discontinued
0.6222 Remote Similarity NPD9111 Approved
0.6136 Remote Similarity NPD9447 Approved
0.6111 Remote Similarity NPD72 Approved
0.6111 Remote Similarity NPD9010 Approved
0.6111 Remote Similarity NPD9008 Approved
0.6111 Remote Similarity NPD9007 Approved
0.6111 Remote Similarity NPD9009 Approved
0.6111 Remote Similarity NPD9011 Approved
0.6111 Remote Similarity NPD8960 Approved
0.6111 Remote Similarity NPD65 Approved
0.6111 Remote Similarity NPD64 Approved
0.6111 Remote Similarity NPD66 Approved
0.5882 Remote Similarity NPD634 Phase 3
0.587 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5714 Remote Similarity NPD62 Approved
0.569 Remote Similarity NPD73 Approved
0.566 Remote Similarity NPD9003 Clinical (unspecified phase)
0.566 Remote Similarity NPD2266 Phase 2
0.566 Remote Similarity NPD9005 Phase 3
0.566 Remote Similarity NPD9004 Approved
0.5625 Remote Similarity NPD9448 Phase 2
0.5625 Remote Similarity NPD633 Phase 3
0.5625 Remote Similarity NPD9655 Approved
0.561 Remote Similarity NPD106 Approved
0.561 Remote Similarity NPD8990 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   1662
ChEMBL   CHEMBL50444
ZINC  

Physicochemical Properties

Molecular Weight:  162.05
ALogP:  -0.7157
MLogP:  1.57
XLogP:  -0.965
# Rotatable Bonds:  8
Polar Surface Area:  94.83
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs