Natural Product: NPC298249

Natural Product ID:  NPC298249
Common Name:   (+)-Formylanserinone B
IUPAC Name:   [(2S)-1-(5-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propan-2-yl] formate
Synonyms:  
Molecular Formula:   C12H14O5
Standard InCHIKey:  KYLJUIHXTUMDNE-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C12H14O5/c1-7(17-6-13)4-9-8(2)10(14)5-11(16-3)12(9)15/h5-7H,4H2,1-3H3/t7-/m0/s1
Canonical SMILES:  O=CO[C@H](CC1=C(C)C(=O)C=C(C1=O)OC)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
NPO30770 Penicillium sp. Species Aspergillaceae Eukaryota PMID[15043411]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus Activity = 550 Zone units 11716514
NPT730 Cell Line MC-38 Mus musculus Activity = 250 Zone units 1379639
NPT2 Others Unspecified Activity = 350 Zone units 12502321
NPT404 Cell Line CCRF-CEM Homo sapiens Activity = 550 Zone units 12502321
NPT2 Others Unspecified Activity = 400 Zone units 12502321
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 = 2.9 ug/ml DrugMatrix in vivo data: Hematology

  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 NPC298249 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
0.8788 High Similarity NPC251429
0.8125 Intermediate Similarity NPC139056
0.7727 Intermediate Similarity NPC473494
0.7619 Intermediate Similarity NPC474805
0.7606 Intermediate Similarity NPC134385
0.75 Intermediate Similarity NPC317796
0.7391 Intermediate Similarity NPC57463
0.7391 Intermediate Similarity NPC151728
0.7302 Intermediate Similarity NPC22329
0.7286 Intermediate Similarity NPC474400
0.7286 Intermediate Similarity NPC34622
0.726 Intermediate Similarity NPC94488
0.7246 Intermediate Similarity NPC68044
0.7222 Intermediate Similarity NPC474619
0.7222 Intermediate Similarity NPC243272
0.7183 Intermediate Similarity NPC98897
0.7164 Intermediate Similarity NPC224103
0.7164 Intermediate Similarity NPC200831
0.7164 Intermediate Similarity NPC299369
0.7143 Intermediate Similarity NPC474774
0.7143 Intermediate Similarity NPC220191
0.7123 Intermediate Similarity NPC146376
0.7123 Intermediate Similarity NPC263382
0.7123 Intermediate Similarity NPC125578
0.7083 Intermediate Similarity NPC16119
0.7059 Intermediate Similarity NPC320421
0.7027 Intermediate Similarity NPC262673
0.6933 Remote Similarity NPC94743
0.6933 Remote Similarity NPC291062
0.6923 Remote Similarity NPC137396
0.6923 Remote Similarity NPC271986
0.6867 Remote Similarity NPC469884
0.6835 Remote Similarity NPC473536
0.6757 Remote Similarity NPC203335
0.675 Remote Similarity NPC264391
0.6716 Remote Similarity NPC129710
0.6711 Remote Similarity NPC107848
0.6667 Remote Similarity NPC53109
0.6667 Remote Similarity NPC143168
0.6667 Remote Similarity NPC474251
0.6667 Remote Similarity NPC264178
0.6623 Remote Similarity NPC133098
0.6622 Remote Similarity NPC469446
0.6613 Remote Similarity NPC106547
0.6588 Remote Similarity NPC77971
0.6575 Remote Similarity NPC7029
0.6567 Remote Similarity NPC168521
0.6508 Remote Similarity NPC110396
0.6471 Remote Similarity NPC469809
0.6438 Remote Similarity NPC477830
0.6429 Remote Similarity NPC47450
0.642 Remote Similarity NPC471225
0.641 Remote Similarity NPC474539
0.6404 Remote Similarity NPC274075
0.64 Remote Similarity NPC248125
0.6395 Remote Similarity NPC67081
0.6395 Remote Similarity NPC471223
0.6389 Remote Similarity NPC79756
0.631 Remote Similarity NPC286229
0.631 Remote Similarity NPC159714
0.631 Remote Similarity NPC221510
0.6304 Remote Similarity NPC273197
0.6304 Remote Similarity NPC234339
0.6301 Remote Similarity NPC151648
0.6296 Remote Similarity NPC477708
0.6279 Remote Similarity NPC38569
0.6279 Remote Similarity NPC163615
0.6279 Remote Similarity NPC219966
0.6277 Remote Similarity NPC300584
0.6265 Remote Similarity NPC291260
0.625 Remote Similarity NPC147438
0.625 Remote Similarity NPC472007
0.625 Remote Similarity NPC142583
0.6237 Remote Similarity NPC299396
0.6237 Remote Similarity NPC301596
0.6237 Remote Similarity NPC172998
0.6235 Remote Similarity NPC123908
0.6235 Remote Similarity NPC10080
0.6234 Remote Similarity NPC470256
0.622 Remote Similarity NPC272267
0.6216 Remote Similarity NPC474658
0.6211 Remote Similarity NPC104861
0.6207 Remote Similarity NPC155873
0.6184 Remote Similarity NPC472072
0.617 Remote Similarity NPC20066
0.6154 Remote Similarity NPC473603
0.6154 Remote Similarity NPC476059
0.6154 Remote Similarity NPC88877
0.6154 Remote Similarity NPC146852
0.6154 Remote Similarity NPC476591
0.6145 Remote Similarity NPC475699
0.6136 Remote Similarity NPC472009
0.6118 Remote Similarity NPC280367
0.6111 Remote Similarity NPC280833
0.6104 Remote Similarity NPC122627
0.6104 Remote Similarity NPC194871
0.6098 Remote Similarity NPC205615
0.6098 Remote Similarity NPC26504
0.6098 Remote Similarity NPC256640
0.6098 Remote Similarity NPC16279
0.6087 Remote Similarity NPC327620
0.6087 Remote Similarity NPC61275
0.6081 Remote Similarity NPC15193
0.6076 Remote Similarity NPC318766
0.6076 Remote Similarity NPC202011
0.6071 Remote Similarity NPC473981
0.6071 Remote Similarity NPC473980
0.6071 Remote Similarity NPC471740
0.6067 Remote Similarity NPC300779
0.6067 Remote Similarity NPC473248
0.6064 Remote Similarity NPC476275
0.6049 Remote Similarity NPC160540
0.6049 Remote Similarity NPC117746
0.6049 Remote Similarity NPC259599
0.6049 Remote Similarity NPC476355
0.6049 Remote Similarity NPC294434
0.6049 Remote Similarity NPC15499
0.6047 Remote Similarity NPC253364
0.6044 Remote Similarity NPC329857
0.6044 Remote Similarity NPC471399
0.6044 Remote Similarity NPC469718
0.6026 Remote Similarity NPC238223
0.6026 Remote Similarity NPC287705
0.6026 Remote Similarity NPC134593
0.6024 Remote Similarity NPC41780
0.6024 Remote Similarity NPC141195
0.6024 Remote Similarity NPC475711
0.6024 Remote Similarity NPC47844
0.6024 Remote Similarity NPC187568
0.6024 Remote Similarity NPC68156
0.6024 Remote Similarity NPC471061
0.6024 Remote Similarity NPC283087
0.6023 Remote Similarity NPC90287
0.6023 Remote Similarity NPC470177
0.6023 Remote Similarity NPC2640
0.6023 Remote Similarity NPC281172
0.6023 Remote Similarity NPC242233
0.6 Remote Similarity NPC150063
0.6 Remote Similarity NPC191337
0.6 Remote Similarity NPC119740
0.6 Remote Similarity NPC472008
0.6 Remote Similarity NPC153570
0.6 Remote Similarity NPC304795
0.5978 Remote Similarity NPC20713
0.5978 Remote Similarity NPC32552
0.5978 Remote Similarity NPC32944
0.5978 Remote Similarity NPC303230
0.5978 Remote Similarity NPC6099
0.5978 Remote Similarity NPC193396
0.5978 Remote Similarity NPC327760
0.5978 Remote Similarity NPC114345
0.5977 Remote Similarity NPC474703
0.5977 Remote Similarity NPC318468
0.5977 Remote Similarity NPC170286
0.5976 Remote Similarity NPC478196
0.5976 Remote Similarity NPC478195
0.5976 Remote Similarity NPC478194
0.5976 Remote Similarity NPC478193
0.5976 Remote Similarity NPC478192
0.5976 Remote Similarity NPC478191
0.5974 Remote Similarity NPC137163
0.5957 Remote Similarity NPC471698
0.5955 Remote Similarity NPC47220
0.5955 Remote Similarity NPC186332
0.5955 Remote Similarity NPC291712
0.5955 Remote Similarity NPC47937
0.5949 Remote Similarity NPC475982
0.5946 Remote Similarity NPC229252
0.5946 Remote Similarity NPC309408
0.5946 Remote Similarity NPC143857
0.5941 Remote Similarity NPC472507
0.5938 Remote Similarity NPC281608
0.5938 Remote Similarity NPC475284
0.5934 Remote Similarity NPC142159
0.5934 Remote Similarity NPC78008
0.5934 Remote Similarity NPC87306
0.5934 Remote Similarity NPC95364
0.593 Remote Similarity NPC275507
0.593 Remote Similarity NPC67254
0.593 Remote Similarity NPC474980
0.593 Remote Similarity NPC474085
0.5926 Remote Similarity NPC472956
0.5918 Remote Similarity NPC140591
0.5918 Remote Similarity NPC303653
0.5918 Remote Similarity NPC197835
0.5918 Remote Similarity NPC189609
0.5918 Remote Similarity NPC291500
0.5909 Remote Similarity NPC474359
0.5904 Remote Similarity NPC123360
0.5897 Remote Similarity NPC106613
0.5897 Remote Similarity NPC132286
0.5895 Remote Similarity NPC318082
0.5889 Remote Similarity NPC74139
0.5889 Remote Similarity NPC471739
0.5882 Remote Similarity NPC270126
0.5882 Remote Similarity NPC475681
0.5882 Remote Similarity NPC15325
0.5882 Remote Similarity NPC276647
0.5882 Remote Similarity NPC622
0.5882 Remote Similarity NPC178277

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC298249 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
0.7164 Intermediate Similarity NPD8779 Phase 3
0.7083 Intermediate Similarity NPD6108 Clinical (unspecified phase)
0.6849 Remote Similarity NPD3704 Approved
0.6835 Remote Similarity NPD4756 Discovery
0.6747 Remote Similarity NPD6110 Phase 1
0.6667 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5851 Remote Similarity NPD5282 Discontinued
0.5781 Remote Similarity NPD9091 Suspended
0.5781 Remote Similarity NPD9297 Discontinued

Structure

External Identifiers

PubChem CID   10037198
ChEMBL   CHEMBL476504
ZINC  

Physicochemical Properties

Molecular Weight:  238.08
ALogP:  -0.0432
MLogP:  2.23
XLogP:  0.459
# Rotatable Bonds:  8
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  17

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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