Natural Product: NPC51846

Natural Product ID:  NPC51846
Common Name:   6-Oxopyran-3-Carboxylic Acid
IUPAC Name:   6-oxopyran-3-carboxylic acid
Synonyms:  
Molecular Formula:   C6H4O4
Standard InCHIKey:  ORGPJDKNYMVLFL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
Canonical SMILES:  O=c1ccc(co1)C(=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
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO29679 Lycii fructus NA NA NA TCMSP*
NPO7840 Herbahypericiperforati NA NA NA TCMSP*
NPO18129 Notopterygii rhizoma et radix NA NA NA TCMSP*
NPO29560 Carthami flos NA NA NA TCMSP*
NPO29549 Siegesbeckiae herba NA NA NA TCMSP*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ki = 2000000 nM 17149871

  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 NPC51846 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
0.8305 Intermediate Similarity NPC98519
0.8 Intermediate Similarity NPC309408
0.8 Intermediate Similarity NPC130953
0.7966 Intermediate Similarity NPC189700
0.7931 Intermediate Similarity NPC150717
0.7903 Intermediate Similarity NPC471611
0.7895 Intermediate Similarity NPC218486
0.7742 Intermediate Similarity NPC2328
0.7727 Intermediate Similarity NPC59558
0.7627 Intermediate Similarity NPC221763
0.7544 Intermediate Similarity NPC191643
0.75 Intermediate Similarity NPC471566
0.75 Intermediate Similarity NPC471565
0.75 Intermediate Similarity NPC273600
0.7377 Intermediate Similarity NPC254095
0.7368 Intermediate Similarity NPC43053
0.7321 Intermediate Similarity NPC126184
0.7321 Intermediate Similarity NPC234084
0.7273 Intermediate Similarity NPC132286
0.7231 Intermediate Similarity NPC471556
0.7213 Intermediate Similarity NPC249850
0.7213 Intermediate Similarity NPC293437
0.7213 Intermediate Similarity NPC135863
0.7193 Intermediate Similarity NPC15789
0.7193 Intermediate Similarity NPC221467
0.7188 Intermediate Similarity NPC473737
0.7183 Intermediate Similarity NPC470705
0.7167 Intermediate Similarity NPC173157
0.7164 Intermediate Similarity NPC238223
0.7121 Intermediate Similarity NPC470033
0.7121 Intermediate Similarity NPC475555
0.7121 Intermediate Similarity NPC475675
0.7097 Intermediate Similarity NPC223679
0.7018 Intermediate Similarity NPC122212
0.7018 Intermediate Similarity NPC137419
0.7 Intermediate Similarity NPC316851
0.7 Intermediate Similarity NPC478120
0.6984 Remote Similarity NPC302564
0.6984 Remote Similarity NPC82465
0.697 Remote Similarity NPC7940
0.6964 Remote Similarity NPC87137
0.6935 Remote Similarity NPC294938
0.6935 Remote Similarity NPC129150
0.6912 Remote Similarity NPC477117
0.6897 Remote Similarity NPC275316
0.6866 Remote Similarity NPC37382
0.6857 Remote Similarity NPC178575
0.6842 Remote Similarity NPC128520
0.6833 Remote Similarity NPC116366
0.6825 Remote Similarity NPC21946
0.6806 Remote Similarity NPC478195
0.6806 Remote Similarity NPC478194
0.6806 Remote Similarity NPC478193
0.6806 Remote Similarity NPC478196
0.6806 Remote Similarity NPC315552
0.6806 Remote Similarity NPC478192
0.6806 Remote Similarity NPC478191
0.6769 Remote Similarity NPC15193
0.6721 Remote Similarity NPC135537
0.6719 Remote Similarity NPC133600
0.6716 Remote Similarity NPC476589
0.6716 Remote Similarity NPC96414
0.6714 Remote Similarity NPC202011
0.6714 Remote Similarity NPC315597
0.6714 Remote Similarity NPC315285
0.6667 Remote Similarity NPC475073
0.6667 Remote Similarity NPC287705
0.6667 Remote Similarity NPC68110
0.6622 Remote Similarity NPC315394
0.662 Remote Similarity NPC316185
0.6618 Remote Similarity NPC146811
0.6618 Remote Similarity NPC315115
0.6618 Remote Similarity NPC201356
0.661 Remote Similarity NPC236338
0.6604 Remote Similarity NPC298413
0.6575 Remote Similarity NPC161038
0.6571 Remote Similarity NPC151481
0.6545 Remote Similarity NPC41409
0.6538 Remote Similarity NPC107877
0.6508 Remote Similarity NPC86948
0.6508 Remote Similarity NPC230296
0.6491 Remote Similarity NPC158853
0.6481 Remote Similarity NPC8270
0.6462 Remote Similarity NPC97570
0.6441 Remote Similarity NPC313553
0.6438 Remote Similarity NPC315843
0.6429 Remote Similarity NPC474823
0.6429 Remote Similarity NPC63873
0.6429 Remote Similarity NPC313444
0.6418 Remote Similarity NPC210303
0.6418 Remote Similarity NPC44343
0.6418 Remote Similarity NPC179087
0.64 Remote Similarity NPC275530
0.6389 Remote Similarity NPC293114
0.6364 Remote Similarity NPC476585
0.6364 Remote Similarity NPC221250
0.6364 Remote Similarity NPC429928
0.6349 Remote Similarity NPC478117
0.6338 Remote Similarity NPC475004
0.6324 Remote Similarity NPC475618
0.6301 Remote Similarity NPC284006
0.6286 Remote Similarity NPC122627
0.6269 Remote Similarity NPC263732
0.6269 Remote Similarity NPC26810
0.625 Remote Similarity NPC472808
0.625 Remote Similarity NPC324224
0.625 Remote Similarity NPC316029
0.625 Remote Similarity NPC476037
0.6232 Remote Similarity NPC19769
0.6232 Remote Similarity NPC282760
0.6232 Remote Similarity NPC182794
0.6232 Remote Similarity NPC470123
0.6216 Remote Similarity NPC107654
0.6216 Remote Similarity NPC470686
0.6212 Remote Similarity NPC86789
0.6207 Remote Similarity NPC270706
0.6197 Remote Similarity NPC79220
0.6197 Remote Similarity NPC280374
0.619 Remote Similarity NPC474127
0.6184 Remote Similarity NPC475711
0.6164 Remote Similarity NPC133098
0.6154 Remote Similarity NPC283502
0.6133 Remote Similarity NPC260396
0.6125 Remote Similarity NPC16488
0.6119 Remote Similarity NPC26223
0.6119 Remote Similarity NPC79756
0.6111 Remote Similarity NPC473277
0.6111 Remote Similarity NPC475982
0.6111 Remote Similarity NPC63598
0.6104 Remote Similarity NPC28049
0.6102 Remote Similarity NPC128280
0.6098 Remote Similarity NPC315395
0.6098 Remote Similarity NPC316426
0.6094 Remote Similarity NPC25038
0.6087 Remote Similarity NPC470808
0.6081 Remote Similarity NPC12815
0.6081 Remote Similarity NPC329890
0.6081 Remote Similarity NPC215745
0.6081 Remote Similarity NPC238948
0.6061 Remote Similarity NPC471619
0.6061 Remote Similarity NPC474084
0.6056 Remote Similarity NPC225272
0.6053 Remote Similarity NPC203277
0.6053 Remote Similarity NPC127118
0.6053 Remote Similarity NPC209113
0.6034 Remote Similarity NPC6963
0.6034 Remote Similarity NPC304079
0.6029 Remote Similarity NPC55376
0.6027 Remote Similarity NPC476012
0.6 Remote Similarity NPC476590
0.6 Remote Similarity NPC114727
0.6 Remote Similarity NPC313677
0.6 Remote Similarity NPC147824
0.6 Remote Similarity NPC476586
0.6 Remote Similarity NPC133904
0.5974 Remote Similarity NPC316324
0.597 Remote Similarity NPC322186
0.597 Remote Similarity NPC159650
0.597 Remote Similarity NPC22897
0.5965 Remote Similarity NPC57923
0.5965 Remote Similarity NPC169098
0.5962 Remote Similarity NPC98098
0.5962 Remote Similarity NPC224651
0.5952 Remote Similarity NPC26078
0.5952 Remote Similarity NPC473658
0.5949 Remote Similarity NPC121374
0.5942 Remote Similarity NPC132243
0.5942 Remote Similarity NPC476584
0.5938 Remote Similarity NPC129710
0.5932 Remote Similarity NPC26600
0.5932 Remote Similarity NPC47946
0.593 Remote Similarity NPC32552
0.5926 Remote Similarity NPC44261
0.5926 Remote Similarity NPC211455
0.5926 Remote Similarity NPC188717
0.5926 Remote Similarity NPC315559
0.5921 Remote Similarity NPC68624
0.5915 Remote Similarity NPC276299
0.5909 Remote Similarity NPC71755
0.5904 Remote Similarity NPC211892
0.5902 Remote Similarity NPC135698
0.5897 Remote Similarity NPC473471
0.5897 Remote Similarity NPC279532
0.5897 Remote Similarity NPC264391
0.5893 Remote Similarity NPC2741
0.5893 Remote Similarity NPC281043
0.589 Remote Similarity NPC236208
0.589 Remote Similarity NPC470693
0.5882 Remote Similarity NPC51358
0.5882 Remote Similarity NPC307092
0.5882 Remote Similarity NPC305973
0.5867 Remote Similarity NPC185186
0.5867 Remote Similarity NPC329914
0.5867 Remote Similarity NPC327383
0.5862 Remote Similarity NPC282644
0.5862 Remote Similarity NPC29798
0.5862 Remote Similarity NPC40805
0.5857 Remote Similarity NPC25747
0.5857 Remote Similarity NPC308457
0.5857 Remote Similarity NPC148233

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC51846 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
0.6491 Remote Similarity NPD9090 Phase 3
0.6441 Remote Similarity NPD4220 Pre-registration
0.6184 Remote Similarity NPD4756 Discovery
0.614 Remote Similarity NPD9411 Phase 1
0.5965 Remote Similarity NPD9091 Suspended
0.5965 Remote Similarity NPD9297 Discontinued
0.5962 Remote Similarity NPD8573 Approved
0.5926 Remote Similarity NPD9115 Approved
0.5797 Remote Similarity NPD9418 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6927 Phase 3
0.5672 Remote Similarity NPD9118 Approved

Structure

External Identifiers

PubChem CID   68141
ChEMBL   CHEMBL216734
ZINC  

Physicochemical Properties

Molecular Weight:  140.01
ALogP:  -0.2186
MLogP:  1.68
XLogP:  -0.049
# Rotatable Bonds:  2
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  10

Download Data

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