Natural Product: NPC15129

Natural Product ID:  NPC15129
Common Name:   2-Propan-2-Ylidenepentanedioic Acid
IUPAC Name:   2-propan-2-ylidenepentanedioic acid
Synonyms:   2-(1-Methylethylidene)Pentanedioic Acid
Molecular Formula:   C8H12O4
Standard InCHIKey:  FMLQKYAZHSLEKX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H12O4/c1-5(2)6(8(11)12)3-4-7(9)10/h3-4H2,1-2H3,(H,9,10)(H,11,12)
Canonical SMILES:  OC(=O)CCC(=C(C)C)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
NPO32963 acremonium sp. Species NA Eukaryota PMID[12444684]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1 Others Radical scavenging activity Activity = 3.8 % PubChem BioAssay data set
NPT1 Others Radical scavenging activity Activity = -0.5 % 20583752
NPT2 Others Unspecified Inhibition = -18.1 % 20713660
NPT2 Others Unspecified Inhibition = -9 % 19035792
NPT1 Others Radical scavenging activity Activity = 15.3 % 22584254

  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 NPC15129 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
0.94 High Similarity NPC154626
0.8846 High Similarity NPC49028
0.7647 Intermediate Similarity NPC87137
0.746 Intermediate Similarity NPC79220
0.7255 Intermediate Similarity NPC304079
0.7255 Intermediate Similarity NPC6963
0.7213 Intermediate Similarity NPC68110
0.7119 Intermediate Similarity NPC471619
0.7018 Intermediate Similarity NPC474127
0.6981 Remote Similarity NPC308331
0.6949 Remote Similarity NPC283502
0.6833 Remote Similarity NPC34416
0.6792 Remote Similarity NPC117572
0.6786 Remote Similarity NPC43053
0.6727 Remote Similarity NPC122212
0.6727 Remote Similarity NPC137419
0.6667 Remote Similarity NPC293437
0.6667 Remote Similarity NPC287705
0.6667 Remote Similarity NPC135863
0.6667 Remote Similarity NPC249850
0.6615 Remote Similarity NPC308294
0.6615 Remote Similarity NPC322035
0.6615 Remote Similarity NPC100719
0.6615 Remote Similarity NPC166791
0.6615 Remote Similarity NPC142423
0.6607 Remote Similarity NPC221467
0.6567 Remote Similarity NPC236208
0.6557 Remote Similarity NPC254095
0.6545 Remote Similarity NPC91495
0.65 Remote Similarity NPC40148
0.65 Remote Similarity NPC473936
0.6491 Remote Similarity NPC48162
0.6471 Remote Similarity NPC202011
0.6452 Remote Similarity NPC329550
0.6452 Remote Similarity NPC86789
0.6441 Remote Similarity NPC87394
0.6441 Remote Similarity NPC322461
0.6429 Remote Similarity NPC149821
0.6429 Remote Similarity NPC5413
0.64 Remote Similarity NPC325454
0.6393 Remote Similarity NPC268185
0.6383 Remote Similarity NPC125575
0.6379 Remote Similarity NPC137396
0.6364 Remote Similarity NPC42304
0.6346 Remote Similarity NPC221250
0.6333 Remote Similarity NPC67367
0.6324 Remote Similarity NPC473277
0.6324 Remote Similarity NPC67608
0.6316 Remote Similarity NPC59051
0.629 Remote Similarity NPC21946
0.629 Remote Similarity NPC223679
0.6286 Remote Similarity NPC144419
0.6286 Remote Similarity NPC215745
0.6286 Remote Similarity NPC238948
0.6286 Remote Similarity NPC12815
0.6269 Remote Similarity NPC49863
0.625 Remote Similarity NPC207292
0.625 Remote Similarity NPC263732
0.6232 Remote Similarity NPC67183
0.623 Remote Similarity NPC325977
0.623 Remote Similarity NPC472808
0.623 Remote Similarity NPC324224
0.6212 Remote Similarity NPC470123
0.6212 Remote Similarity NPC317881
0.6212 Remote Similarity NPC282760
0.6212 Remote Similarity NPC471565
0.6212 Remote Similarity NPC471556
0.6212 Remote Similarity NPC320642
0.6212 Remote Similarity NPC323477
0.6212 Remote Similarity NPC323045
0.6212 Remote Similarity NPC471566
0.6207 Remote Similarity NPC28205
0.6207 Remote Similarity NPC178586
0.62 Remote Similarity NPC206924
0.6197 Remote Similarity NPC227396
0.6197 Remote Similarity NPC114727
0.6197 Remote Similarity NPC476590
0.619 Remote Similarity NPC82465
0.619 Remote Similarity NPC322002
0.619 Remote Similarity NPC318306
0.619 Remote Similarity NPC329249
0.6182 Remote Similarity NPC270706
0.6167 Remote Similarity NPC189677
0.6154 Remote Similarity NPC8270
0.6154 Remote Similarity NPC322457
0.6143 Remote Similarity NPC319163
0.6143 Remote Similarity NPC67076
0.614 Remote Similarity NPC135698
0.614 Remote Similarity NPC267110
0.6129 Remote Similarity NPC129150
0.6129 Remote Similarity NPC294938
0.6119 Remote Similarity NPC328653
0.6111 Remote Similarity NPC478194
0.6111 Remote Similarity NPC478191
0.6111 Remote Similarity NPC478195
0.6111 Remote Similarity NPC225665
0.6111 Remote Similarity NPC270796
0.6111 Remote Similarity NPC478193
0.6111 Remote Similarity NPC478196
0.6111 Remote Similarity NPC472327
0.6111 Remote Similarity NPC166018
0.6111 Remote Similarity NPC478192
0.6111 Remote Similarity NPC169056
0.6102 Remote Similarity NPC92114
0.6102 Remote Similarity NPC281245
0.6094 Remote Similarity NPC328311
0.6094 Remote Similarity NPC79756
0.6094 Remote Similarity NPC472328
0.6094 Remote Similarity NPC327112
0.6087 Remote Similarity NPC475982
0.6087 Remote Similarity NPC143396
0.6081 Remote Similarity NPC264391
0.6071 Remote Similarity NPC128280
0.6061 Remote Similarity NPC50047
0.6034 Remote Similarity NPC236338
0.6034 Remote Similarity NPC225974
0.6032 Remote Similarity NPC320421
0.6029 Remote Similarity NPC132286
0.6027 Remote Similarity NPC51391
0.6027 Remote Similarity NPC205615
0.6027 Remote Similarity NPC256640
0.6027 Remote Similarity NPC16279
0.6027 Remote Similarity NPC4492
0.6 Remote Similarity NPC315597
0.6 Remote Similarity NPC26810
0.6 Remote Similarity NPC36061
0.6 Remote Similarity NPC139029
0.6 Remote Similarity NPC151648
0.6 Remote Similarity NPC40082
0.6 Remote Similarity NPC217188
0.6 Remote Similarity NPC321062
0.6 Remote Similarity NPC70387
0.6 Remote Similarity NPC113293
0.6 Remote Similarity NPC1813
0.6 Remote Similarity NPC294548
0.6 Remote Similarity NPC217537
0.6 Remote Similarity NPC64985
0.6 Remote Similarity NPC308418
0.5972 Remote Similarity NPC177030
0.597 Remote Similarity NPC478099
0.597 Remote Similarity NPC478098
0.5946 Remote Similarity NPC141195
0.5946 Remote Similarity NPC61952
0.5946 Remote Similarity NPC47844
0.5942 Remote Similarity NPC476629
0.5942 Remote Similarity NPC238223
0.5938 Remote Similarity NPC274927
0.5938 Remote Similarity NPC322186
0.5938 Remote Similarity NPC97570
0.5938 Remote Similarity NPC38455
0.5938 Remote Similarity NPC106851
0.5932 Remote Similarity NPC284212
0.5926 Remote Similarity NPC310220
0.5926 Remote Similarity NPC169098
0.5915 Remote Similarity NPC29328
0.5915 Remote Similarity NPC288667
0.5909 Remote Similarity NPC190049
0.5909 Remote Similarity NPC475073
0.5909 Remote Similarity NPC473737
0.5909 Remote Similarity NPC155849
0.5902 Remote Similarity NPC25417
0.5902 Remote Similarity NPC424
0.5902 Remote Similarity NPC85813
0.5902 Remote Similarity NPC478120
0.5902 Remote Similarity NPC88966
0.5902 Remote Similarity NPC261831
0.5902 Remote Similarity NPC87564
0.5902 Remote Similarity NPC290563
0.5902 Remote Similarity NPC32467
0.5902 Remote Similarity NPC6095
0.5902 Remote Similarity NPC281972
0.5902 Remote Similarity NPC154245
0.5902 Remote Similarity NPC218486
0.5893 Remote Similarity NPC140501
0.589 Remote Similarity NPC161038
0.5882 Remote Similarity NPC248125
0.5882 Remote Similarity NPC315115
0.5873 Remote Similarity NPC323436
0.5873 Remote Similarity NPC71755
0.5867 Remote Similarity NPC28049
0.5867 Remote Similarity NPC315765
0.5867 Remote Similarity NPC102065
0.5867 Remote Similarity NPC85743
0.5867 Remote Similarity NPC198240
0.5867 Remote Similarity NPC108816
0.5867 Remote Similarity NPC476627
0.5867 Remote Similarity NPC93763
0.5849 Remote Similarity NPC240109
0.5846 Remote Similarity NPC122521
0.5846 Remote Similarity NPC235242
0.5846 Remote Similarity NPC174447
0.5846 Remote Similarity NPC251042
0.5833 Remote Similarity NPC325627
0.5833 Remote Similarity NPC303765
0.5833 Remote Similarity NPC216407
0.5833 Remote Similarity NPC129458
0.5823 Remote Similarity NPC219966
0.5823 Remote Similarity NPC472957
0.5823 Remote Similarity NPC472958
0.5821 Remote Similarity NPC470325

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC15129 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
0.8511 High Similarity NPD9411 Phase 1
0.6792 Remote Similarity NPD4222 Approved
0.6727 Remote Similarity NPD4220 Pre-registration
0.6429 Remote Similarity NPD3173 Approved
0.6269 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6182 Remote Similarity NPD39 Approved
0.6111 Remote Similarity NPD5326 Phase 3
0.6094 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6 Remote Similarity NPD3172 Approved
0.5957 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5946 Remote Similarity NPD4756 Discovery
0.5932 Remote Similarity NPD6927 Phase 3
0.5902 Remote Similarity NPD4266 Approved
0.5902 Remote Similarity NPD3195 Phase 2
0.5902 Remote Similarity NPD3194 Approved
0.5902 Remote Similarity NPD3196 Approved
0.5893 Remote Similarity NPD4265 Approved
0.5893 Remote Similarity NPD3174 Discontinued
0.569 Remote Similarity NPD5343 Approved
0.5672 Remote Similarity NPD2664 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11829911
ChEMBL   CHEMBL449557
ZINC  

Physicochemical Properties

Molecular Weight:  172.07
ALogP:  0.9782
MLogP:  1.9
XLogP:  0.349
# Rotatable Bonds:  8
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  12

Download Data

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