Natural Product: NPC317060

Natural Product ID:  NPC317060
Common Name:   Dl-Dithiothreitol
IUPAC Name:   1,4-bis(sulfanyl)butane-2,3-diol
Synonyms:   Dl-Dithiothreitol
Molecular Formula:   C4H10O2S2
Standard InCHIKey:  VHJLVAABSRFDPM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
Canonical SMILES:  SCC(C(CS)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 DOI[10.1038/nbt.2488]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 58 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 92 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 98 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 97 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 85 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 94 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 81 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 93 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 85 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 77 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 76 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 75 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 71 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 65 % 18295485
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 73 % 18295485
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Activity = 54 % 18295485
NPT1108 Organism Mycobacterium bovis BCG Mycobacterium bovis BCG IZ = 0 mm 19564371
NPT1108 Organism Mycobacterium bovis BCG Mycobacterium bovis BCG IZ = 30 mm 19564371
NPT2 Others Unspecified Activity = 88.01 % 26871659
NPT2 Others Unspecified Activity = 3.12 % 26871659
NPT2 Others Unspecified Activity = 8.67 % 26871659
NPT2 Others Unspecified Activity = 0.21 % 26871659
NPT2 Others Unspecified Activity = 2.99 % 26871659
NPT2 Others Unspecified Activity = 3.5 % 26871659

  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 NPC317060 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
0.7333 Intermediate Similarity NPC140389
0.7 Intermediate Similarity NPC157340
0.7 Intermediate Similarity NPC114270
0.697 Remote Similarity NPC327718
0.6875 Remote Similarity NPC320326
0.6667 Remote Similarity NPC261397
0.6667 Remote Similarity NPC301586
0.6667 Remote Similarity NPC33415
0.6571 Remote Similarity NPC202651
0.6552 Remote Similarity NPC85721
0.6364 Remote Similarity NPC272307
0.6333 Remote Similarity NPC299484
0.625 Remote Similarity NPC88887
0.6129 Remote Similarity NPC39977
0.6111 Remote Similarity NPC187058
0.6111 Remote Similarity NPC182541
0.6111 Remote Similarity NPC149070
0.6111 Remote Similarity NPC197207
0.6111 Remote Similarity NPC127074
0.5938 Remote Similarity NPC317406
0.5938 Remote Similarity NPC245688
0.5833 Remote Similarity NPC16947
0.5806 Remote Similarity NPC219266
0.5789 Remote Similarity NPC227267
0.5758 Remote Similarity NPC232554
0.5758 Remote Similarity NPC190797
0.5758 Remote Similarity NPC304786
0.5676 Remote Similarity NPC31433
0.5676 Remote Similarity NPC266566
0.5676 Remote Similarity NPC321170
0.5667 Remote Similarity NPC163707
0.5667 Remote Similarity NPC236761
0.5641 Remote Similarity NPC66052
0.5641 Remote Similarity NPC192065
0.5641 Remote Similarity NPC293908
0.5641 Remote Similarity NPC325034
0.5641 Remote Similarity NPC86412

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317060 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
0.7931 Intermediate Similarity NPD8231 Approved
0.7 Intermediate Similarity NPD8226 Approved
0.7 Intermediate Similarity NPD8225 Phase 3
0.6667 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9056 Approved
0.6667 Remote Similarity NPD9055 Approved
0.6571 Remote Similarity NPD8228 Approved
0.6136 Remote Similarity NPD8994 Approved
0.6111 Remote Similarity NPD8814 Phase 3
0.6087 Remote Similarity NPD9669 Clinical (unspecified phase)
0.5676 Remote Similarity NPD8237 Approved
0.5667 Remote Similarity NPD8224 Approved
0.5641 Remote Similarity NPD9053 Approved
0.5641 Remote Similarity NPD9052 Approved
0.5641 Remote Similarity NPD9051 Approved

Structure

External Identifiers

PubChem CID   19001
ChEMBL   CHEMBL47903
ZINC  

Physicochemical Properties

Molecular Weight:  154.01
ALogP:  0.0238
MLogP:  1.46
XLogP:  0.21
# Rotatable Bonds:  7
Polar Surface Area:  118.06
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  8

Download Data

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Similar NPs/Drugs