Natural Product: NPC198398

Natural Product ID:  NPC198398
Common Name:   Carnitine
IUPAC Name:   3-hydroxy-4-(trimethylazaniumyl)butanoate
Synonyms:   Carnitine; Carnitine Chloride
Molecular Formula:   C7H15NO3
Standard InCHIKey:  PHIQHXFUZVPYII-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Canonical SMILES:  OC(C[N+](C)(C)C)CC(=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 PMID[22770225]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[23868375]
NPO1596 Taraxacum borealisinense Species Asteraceae Eukaryota TM-MC*
NPO23327 Taraxacum coreanum Species Asteraceae Eukaryota TM-MC*
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota TM-MC*
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota TM-MC*
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT612 Individual Protein Canalicular multispecific organic anion transporter 1 Homo sapiens Activity = 84 % 18457386
NPT1543 Individual Protein Solute carrier family 22 member 4 Homo sapiens Activity = 32.5 % 10215651
NPT5127 Individual Protein Solute carrier family 22 member 9 Homo sapiens Activity = 20 % 12089149
NPT705 Individual Protein Solute carrier family 22 member 5 Homo sapiens Activity = 40 % 12089149
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Inhibition = 15.5 % 22541068
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = -9.3 % 22541068
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 36.6 % 22541068

  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 NPC198398 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 NPC27359
1.0 High Similarity NPC295832
0.8077 Intermediate Similarity NPC35816
0.8077 Intermediate Similarity NPC325180
0.8 Intermediate Similarity NPC327542
0.7174 Intermediate Similarity NPC229838
0.717 Intermediate Similarity NPC93888
0.717 Intermediate Similarity NPC270805
0.6957 Remote Similarity NPC168052
0.6957 Remote Similarity NPC250870
0.6957 Remote Similarity NPC191084
0.6562 Remote Similarity NPC325117
0.6562 Remote Similarity NPC326651
0.6562 Remote Similarity NPC322319
0.6406 Remote Similarity NPC472609
0.6406 Remote Similarity NPC160661
0.6338 Remote Similarity NPC315780
0.62 Remote Similarity NPC18188
0.5873 Remote Similarity NPC473599
0.5849 Remote Similarity NPC219143
0.5849 Remote Similarity NPC35661
0.5849 Remote Similarity NPC226265
0.5818 Remote Similarity NPC329263
0.5806 Remote Similarity NPC293551
0.58 Remote Similarity NPC1591
0.58 Remote Similarity NPC5505
0.5781 Remote Similarity NPC177191
0.5763 Remote Similarity NPC155156
0.5763 Remote Similarity NPC202525
0.5763 Remote Similarity NPC200550
0.5745 Remote Similarity NPC325909
0.5741 Remote Similarity NPC107645
0.5735 Remote Similarity NPC135539
0.5735 Remote Similarity NPC78312
0.5735 Remote Similarity NPC196359
0.5735 Remote Similarity NPC221764
0.5714 Remote Similarity NPC93861
0.5714 Remote Similarity NPC190385
0.5714 Remote Similarity NPC112224
0.5714 Remote Similarity NPC43169
0.5714 Remote Similarity NPC327895
0.569 Remote Similarity NPC17244
0.5667 Remote Similarity NPC329495
0.5667 Remote Similarity NPC189178
0.5667 Remote Similarity NPC245768
0.5667 Remote Similarity NPC263065
0.566 Remote Similarity NPC168375
0.566 Remote Similarity NPC326992
0.566 Remote Similarity NPC121517
0.5652 Remote Similarity NPC107224
0.5652 Remote Similarity NPC136014
0.5636 Remote Similarity NPC198301
0.5625 Remote Similarity NPC59650
0.5625 Remote Similarity NPC170172
0.5625 Remote Similarity NPC471421
0.5625 Remote Similarity NPC233364
0.5614 Remote Similarity NPC181588
0.5614 Remote Similarity NPC81384
0.56 Remote Similarity NPC316242

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC198398 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 NPD9226 Approved
1.0 High Similarity NPD9225 Phase 3
0.8654 High Similarity NPD9659 Approved
0.8077 Intermediate Similarity NPD9660 Approved
0.717 Intermediate Similarity NPD8624 Approved
0.7097 Intermediate Similarity NPD9442 Clinical (unspecified phase)
0.6471 Remote Similarity NPD9457 Approved
0.6471 Remote Similarity NPD9456 Approved
0.6393 Remote Similarity NPD8951 Approved
0.6316 Remote Similarity NPD2693 Approved
0.6316 Remote Similarity NPD2692 Approved
0.62 Remote Similarity NPD8623 Phase 1
0.6111 Remote Similarity NPD9658 Clinical (unspecified phase)
0.6042 Remote Similarity NPD8800 Approved
0.5938 Remote Similarity NPD3192 Approved
0.5938 Remote Similarity NPD3193 Approved
0.5893 Remote Similarity NPD1458 Approved
0.5893 Remote Similarity NPD1459 Approved
0.5849 Remote Similarity NPD8217 Clinical (unspecified phase)
0.5849 Remote Similarity NPD8216 Approved
0.58 Remote Similarity NPD9236 Approved
0.58 Remote Similarity NPD9235 Approved
0.5753 Remote Similarity NPD11 Approved
0.5753 Remote Similarity NPD376 Approved
0.5735 Remote Similarity NPD8868 Approved
0.5714 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5694 Remote Similarity NPD355 Phase 2
0.569 Remote Similarity NPD9230 Discontinued
0.5667 Remote Similarity NPD9204 Approved
0.5667 Remote Similarity NPD9205 Approved
0.5652 Remote Similarity NPD9262 Approved
0.5652 Remote Similarity NPD8821 Approved
0.5652 Remote Similarity NPD8818 Approved
0.5652 Remote Similarity NPD8820 Approved
0.5652 Remote Similarity NPD110 Approved
0.5652 Remote Similarity NPD8817 Phase 3
0.5652 Remote Similarity NPD8819 Approved
0.5636 Remote Similarity NPD9229 Approved
0.5625 Remote Similarity NPD8795 Approved
0.5625 Remote Similarity NPD8796 Approved
0.5625 Remote Similarity NPD8799 Approved
0.5614 Remote Similarity NPD9462 Approved
0.5614 Remote Similarity NPD9463 Phase 3
0.5614 Remote Similarity NPD8810 Clinical (unspecified phase)
0.5606 Remote Similarity NPD4283 Discontinued

Structure

External Identifiers

PubChem CID   288
ChEMBL   CHEMBL172513
ZINC  

Physicochemical Properties

Molecular Weight:  161.11
ALogP:  -2.5189
MLogP:  1.79
XLogP:  -1.741
# Rotatable Bonds:  9
Polar Surface Area:  60.36
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  11

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Similar NPs/Drugs