Natural Product: NPC234084

Natural Product ID:  NPC234084
Common Name:   4,6-Dimethylpyran-2-One
IUPAC Name:   4,6-dimethylpyran-2-one
Synonyms:  
Molecular Formula:   C7H8O2
Standard InCHIKey:  IXYLIUKQQQXXON-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
Canonical SMILES:  Cc1cc(C)oc(=O)c1
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
NPO22234 Ficus carica Species Moraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 4500000 nM 15916432
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 19100 nM 22137345
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki > 100000 nM 22137345
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 2470 nM 22137345
NPT466 Cell Line U-937 Homo sapiens CC50 > 2000000 nM 22925447
NPT466 Cell Line U-937 Homo sapiens IC50 > 2000000 nM 22925447
NPT2701 Organism Pythium debaryanum Pythium debaryanum ED50 = 1140.96 ug/ml 16536586
NPT961 Organism Pythium aphanidermatum Pythium aphanidermatum ED50 = 450.75 ug/ml 16536586
NPT4304 Organism Macrophomina phaseolina Macrophomina phaseolina ED50 = 823.52 ug/ml 16536586
NPT2703 Organism Rhizoctonia bataticola Rhizoctonia bataticola ED50 = 1185.66 ug/ml 16536586
NPT529 Organism Rhizoctonia solani Rhizoctonia solani ED50 = 492.98 ug/ml 16536586
NPT722 Organism Athelia rolfsii Athelia rolfsii ED50 = 712.63 ug/ml 16536586

  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 NPC234084 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
0.9375 High Similarity NPC191643
0.9 High Similarity NPC218486
0.8824 High Similarity NPC173157
0.8654 High Similarity NPC221763
0.8654 High Similarity NPC150717
0.8367 Intermediate Similarity NPC126184
0.7963 Intermediate Similarity NPC86948
0.7857 Intermediate Similarity NPC133600
0.78 Intermediate Similarity NPC128520
0.7778 Intermediate Similarity NPC25038
0.7759 Intermediate Similarity NPC2328
0.7679 Intermediate Similarity NPC189700
0.7586 Intermediate Similarity NPC15193
0.75 Intermediate Similarity NPC275316
0.75 Intermediate Similarity NPC471556
0.75 Intermediate Similarity NPC471566
0.75 Intermediate Similarity NPC471565
0.7414 Intermediate Similarity NPC130953
0.7414 Intermediate Similarity NPC309408
0.7414 Intermediate Similarity NPC429928
0.74 Intermediate Similarity NPC270706
0.7377 Intermediate Similarity NPC315115
0.7321 Intermediate Similarity NPC51846
0.7255 Intermediate Similarity NPC128280
0.7213 Intermediate Similarity NPC476589
0.717 Intermediate Similarity NPC15789
0.717 Intermediate Similarity NPC236338
0.7167 Intermediate Similarity NPC132243
0.7143 Intermediate Similarity NPC478117
0.7143 Intermediate Similarity NPC313444
0.7143 Intermediate Similarity NPC477117
0.7119 Intermediate Similarity NPC98519
0.7115 Intermediate Similarity NPC90490
0.7097 Intermediate Similarity NPC470033
0.7059 Intermediate Similarity NPC26600
0.7059 Intermediate Similarity NPC47946
0.7049 Intermediate Similarity NPC471611
0.6984 Remote Similarity NPC132286
0.6981 Remote Similarity NPC82446
0.6964 Remote Similarity NPC478120
0.6935 Remote Similarity NPC220766
0.6923 Remote Similarity NPC315597
0.6923 Remote Similarity NPC316029
0.6923 Remote Similarity NPC315285
0.6923 Remote Similarity NPC59558
0.6923 Remote Similarity NPC197467
0.6875 Remote Similarity NPC280374
0.6875 Remote Similarity NPC238223
0.6852 Remote Similarity NPC221467
0.6825 Remote Similarity NPC191233
0.6818 Remote Similarity NPC181587
0.68 Remote Similarity NPC57923
0.6719 Remote Similarity NPC470442
0.6667 Remote Similarity NPC15912
0.6667 Remote Similarity NPC135698
0.6667 Remote Similarity NPC182794
0.6615 Remote Similarity NPC287705
0.6613 Remote Similarity NPC179087
0.6613 Remote Similarity NPC473737
0.6613 Remote Similarity NPC475073
0.6613 Remote Similarity NPC210303
0.6613 Remote Similarity NPC44343
0.661 Remote Similarity NPC474825
0.6567 Remote Similarity NPC178575
0.6567 Remote Similarity NPC133098
0.6562 Remote Similarity NPC469446
0.6557 Remote Similarity NPC79756
0.6545 Remote Similarity NPC27264
0.6538 Remote Similarity NPC6963
0.6538 Remote Similarity NPC304079
0.6531 Remote Similarity NPC200147
0.6515 Remote Similarity NPC232812
0.6515 Remote Similarity NPC470693
0.6508 Remote Similarity NPC475618
0.6491 Remote Similarity NPC327103
0.6429 Remote Similarity NPC43053
0.6429 Remote Similarity NPC470705
0.6429 Remote Similarity NPC148056
0.6418 Remote Similarity NPC37929
0.6418 Remote Similarity NPC64234
0.6406 Remote Similarity NPC133904
0.6406 Remote Similarity NPC131174
0.6406 Remote Similarity NPC273600
0.64 Remote Similarity NPC8270
0.6393 Remote Similarity NPC286189
0.6393 Remote Similarity NPC22897
0.6393 Remote Similarity NPC302564
0.6393 Remote Similarity NPC159650
0.6379 Remote Similarity NPC151761
0.6379 Remote Similarity NPC159535
0.6364 Remote Similarity NPC79220
0.6364 Remote Similarity NPC470032
0.6338 Remote Similarity NPC316324
0.6338 Remote Similarity NPC315394
0.6333 Remote Similarity NPC294938
0.6333 Remote Similarity NPC129150
0.6333 Remote Similarity NPC293437
0.6333 Remote Similarity NPC249850
0.6333 Remote Similarity NPC135863
0.6316 Remote Similarity NPC151919
0.6316 Remote Similarity NPC106531
0.6308 Remote Similarity NPC475555
0.6308 Remote Similarity NPC37382
0.6308 Remote Similarity NPC475675
0.6304 Remote Similarity NPC266979
0.6296 Remote Similarity NPC87137
0.6296 Remote Similarity NPC308331
0.629 Remote Similarity NPC26223
0.6286 Remote Similarity NPC147621
0.6286 Remote Similarity NPC206507
0.6286 Remote Similarity NPC210258
0.6275 Remote Similarity NPC221250
0.6271 Remote Similarity NPC474913
0.6269 Remote Similarity NPC473277
0.625 Remote Similarity NPC477457
0.625 Remote Similarity NPC9290
0.625 Remote Similarity NPC53136
0.625 Remote Similarity NPC308418
0.625 Remote Similarity NPC173409
0.625 Remote Similarity NPC477456
0.623 Remote Similarity NPC254095
0.623 Remote Similarity NPC223679
0.623 Remote Similarity NPC21946
0.6226 Remote Similarity NPC12907
0.6212 Remote Similarity NPC225272
0.619 Remote Similarity NPC68044
0.619 Remote Similarity NPC151648
0.619 Remote Similarity NPC14437
0.619 Remote Similarity NPC217537
0.619 Remote Similarity NPC270412
0.617 Remote Similarity NPC12889
0.6167 Remote Similarity NPC245002
0.6167 Remote Similarity NPC230296
0.6164 Remote Similarity NPC271632
0.6154 Remote Similarity NPC7940
0.6143 Remote Similarity NPC470686
0.6129 Remote Similarity NPC82465
0.6119 Remote Similarity NPC474823
0.6111 Remote Similarity NPC54996
0.6111 Remote Similarity NPC473825
0.6102 Remote Similarity NPC135537
0.6102 Remote Similarity NPC129710
0.6102 Remote Similarity NPC269615
0.6094 Remote Similarity NPC155849
0.6094 Remote Similarity NPC474729
0.6094 Remote Similarity NPC474723
0.6094 Remote Similarity NPC217940
0.6078 Remote Similarity NPC281043
0.6078 Remote Similarity NPC297608
0.6078 Remote Similarity NPC111474
0.6056 Remote Similarity NPC478194
0.6056 Remote Similarity NPC478191
0.6056 Remote Similarity NPC478195
0.6056 Remote Similarity NPC478193
0.6056 Remote Similarity NPC478196
0.6056 Remote Similarity NPC478192
0.6042 Remote Similarity NPC269641
0.6038 Remote Similarity NPC103560
0.6032 Remote Similarity NPC476585
0.6032 Remote Similarity NPC19241
0.6029 Remote Similarity NPC475004
0.6029 Remote Similarity NPC151481
0.6 Remote Similarity NPC148233
0.6 Remote Similarity NPC308457
0.6 Remote Similarity NPC226511
0.6 Remote Similarity NPC316851
0.6 Remote Similarity NPC226066
0.6 Remote Similarity NPC63598
0.6 Remote Similarity NPC25747
0.597 Remote Similarity NPC203335
0.597 Remote Similarity NPC21998
0.5968 Remote Similarity NPC474084
0.5965 Remote Similarity NPC220191
0.5942 Remote Similarity NPC202011
0.5921 Remote Similarity NPC99240
0.5909 Remote Similarity NPC282760
0.5909 Remote Similarity NPC112312
0.5909 Remote Similarity NPC470123
0.5909 Remote Similarity NPC470688
0.5909 Remote Similarity NPC96414
0.5902 Remote Similarity NPC96663
0.589 Remote Similarity NPC68156
0.589 Remote Similarity NPC471225
0.5882 Remote Similarity NPC147824
0.5873 Remote Similarity NPC222852
0.5873 Remote Similarity NPC203233
0.5873 Remote Similarity NPC97570
0.5862 Remote Similarity NPC22329
0.5857 Remote Similarity NPC316185
0.5849 Remote Similarity NPC187922
0.5849 Remote Similarity NPC41409
0.5846 Remote Similarity NPC476584
0.5846 Remote Similarity NPC68110
0.5846 Remote Similarity NPC474658
0.5833 Remote Similarity NPC474127
0.5833 Remote Similarity NPC315552
0.5833 Remote Similarity NPC151923
0.5833 Remote Similarity NPC9611
0.5833 Remote Similarity NPC329826
0.5833 Remote Similarity NPC469414

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC234084 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
0.6667 Remote Similarity NPD4220 Pre-registration
0.6429 Remote Similarity NPD6927 Phase 3
0.619 Remote Similarity NPD9418 Clinical (unspecified phase)
0.6122 Remote Similarity NPD9115 Approved
0.6 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5909 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5849 Remote Similarity NPD9297 Discontinued
0.5849 Remote Similarity NPD9091 Suspended
0.5741 Remote Similarity NPD9411 Phase 1
0.5692 Remote Similarity NPD4194 Approved
0.5692 Remote Similarity NPD4191 Approved
0.5692 Remote Similarity NPD4192 Approved
0.5692 Remote Similarity NPD4193 Approved

Structure

External Identifiers

PubChem CID   12662
ChEMBL   CHEMBL372284
ZINC  

Physicochemical Properties

Molecular Weight:  124.05
ALogP:  1.1769
MLogP:  2.01
XLogP:  1.046
# Rotatable Bonds:  2
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

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