Natural Product: NPC472328

Natural Product ID:  NPC472328
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C9H14O4
Standard InCHIKey:  ULDVOPUXMRCBDH-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Canonical SMILES:  CCCC[C@@H](C(=C)C(=O)O)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
NPO33267 eupenicillium sp. lg41 Species Aspergillaceae Eukaryota PMID[25356913]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2922 Organism Staphylococcus aureus subsp. aureus Staphylococcus aureus subsp. aureus MIC = 10 ug/ml 12713406
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 10 ug/ml 10346943
NPT4080 Organism Acinetobacter sp. Acinetobacter sp. MIC = 1 ug/ml 20070106
NPT19 Organism Escherichia coli Escherichia coli MIC = 10 ug/ml Open TG-GATES in vivo data: Biochemistry

  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 NPC472328 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
0.9492 High Similarity NPC470325
0.9492 High Similarity NPC53642
0.7971 Intermediate Similarity NPC48641
0.7761 Intermediate Similarity NPC476629
0.7727 Intermediate Similarity NPC166791
0.7727 Intermediate Similarity NPC322035
0.7727 Intermediate Similarity NPC100719
0.7647 Intermediate Similarity NPC67608
0.7463 Intermediate Similarity NPC142423
0.7463 Intermediate Similarity NPC308294
0.746 Intermediate Similarity NPC471619
0.7432 Intermediate Similarity NPC19841
0.7419 Intermediate Similarity NPC473936
0.7397 Intermediate Similarity NPC472014
0.7324 Intermediate Similarity NPC472813
0.7297 Intermediate Similarity NPC93763
0.7297 Intermediate Similarity NPC108816
0.7286 Intermediate Similarity NPC67183
0.7286 Intermediate Similarity NPC18543
0.7286 Intermediate Similarity NPC235586
0.7237 Intermediate Similarity NPC24417
0.7183 Intermediate Similarity NPC29328
0.7183 Intermediate Similarity NPC288667
0.7164 Intermediate Similarity NPC234767
0.7162 Intermediate Similarity NPC7563
0.7162 Intermediate Similarity NPC320630
0.7162 Intermediate Similarity NPC116177
0.7143 Intermediate Similarity NPC229825
0.7123 Intermediate Similarity NPC472327
0.7101 Intermediate Similarity NPC472875
0.7083 Intermediate Similarity NPC35656
0.7067 Intermediate Similarity NPC196653
0.7067 Intermediate Similarity NPC267231
0.7067 Intermediate Similarity NPC471465
0.7051 Intermediate Similarity NPC40746
0.7051 Intermediate Similarity NPC131669
0.7051 Intermediate Similarity NPC473390
0.7051 Intermediate Similarity NPC169575
0.6986 Remote Similarity NPC213223
0.6974 Remote Similarity NPC98557
0.6974 Remote Similarity NPC167881
0.6964 Remote Similarity NPC169098
0.6962 Remote Similarity NPC158756
0.6962 Remote Similarity NPC114979
0.6962 Remote Similarity NPC476804
0.6962 Remote Similarity NPC96259
0.6962 Remote Similarity NPC191476
0.6962 Remote Similarity NPC141193
0.6935 Remote Similarity NPC72722
0.6933 Remote Similarity NPC122847
0.6923 Remote Similarity NPC34416
0.6892 Remote Similarity NPC476795
0.6892 Remote Similarity NPC39362
0.6875 Remote Similarity NPC470755
0.6875 Remote Similarity NPC255307
0.6875 Remote Similarity NPC165162
0.6842 Remote Similarity NPC198240
0.6842 Remote Similarity NPC476627
0.6835 Remote Similarity NPC59097
0.6795 Remote Similarity NPC52861
0.679 Remote Similarity NPC469910
0.679 Remote Similarity NPC475461
0.679 Remote Similarity NPC305475
0.6761 Remote Similarity NPC36616
0.6761 Remote Similarity NPC476614
0.6761 Remote Similarity NPC290445
0.6757 Remote Similarity NPC476355
0.6757 Remote Similarity NPC140287
0.6753 Remote Similarity NPC470239
0.6753 Remote Similarity NPC470244
0.6753 Remote Similarity NPC472013
0.6753 Remote Similarity NPC476624
0.675 Remote Similarity NPC472326
0.6714 Remote Similarity NPC197089
0.6712 Remote Similarity NPC163003
0.6711 Remote Similarity NPC97516
0.6711 Remote Similarity NPC97377
0.6711 Remote Similarity NPC171204
0.6711 Remote Similarity NPC141789
0.6711 Remote Similarity NPC61952
0.6711 Remote Similarity NPC238227
0.6711 Remote Similarity NPC476028
0.6667 Remote Similarity NPC60718
0.6667 Remote Similarity NPC476625
0.6667 Remote Similarity NPC21469
0.6667 Remote Similarity NPC180534
0.6667 Remote Similarity NPC244166
0.6627 Remote Similarity NPC217983
0.6627 Remote Similarity NPC473715
0.6627 Remote Similarity NPC475819
0.6627 Remote Similarity NPC136879
0.6627 Remote Similarity NPC476805
0.6627 Remote Similarity NPC476803
0.6627 Remote Similarity NPC207114
0.6625 Remote Similarity NPC128246
0.6625 Remote Similarity NPC250315
0.6625 Remote Similarity NPC1761
0.6625 Remote Similarity NPC52609
0.6625 Remote Similarity NPC243347
0.6623 Remote Similarity NPC192006
0.6623 Remote Similarity NPC169095
0.6622 Remote Similarity NPC269206
0.6622 Remote Similarity NPC58956
0.6622 Remote Similarity NPC295633
0.6618 Remote Similarity NPC174560
0.6618 Remote Similarity NPC125312
0.661 Remote Similarity NPC314679
0.6585 Remote Similarity NPC470242
0.6585 Remote Similarity NPC150755
0.6585 Remote Similarity NPC309757
0.6585 Remote Similarity NPC185638
0.6585 Remote Similarity NPC162071
0.6585 Remote Similarity NPC236692
0.6585 Remote Similarity NPC187661
0.6582 Remote Similarity NPC126248
0.6582 Remote Similarity NPC470241
0.6582 Remote Similarity NPC325031
0.6579 Remote Similarity NPC61863
0.6579 Remote Similarity NPC123360
0.6579 Remote Similarity NPC68819
0.6575 Remote Similarity NPC318766
0.6548 Remote Similarity NPC268298
0.6548 Remote Similarity NPC206001
0.6548 Remote Similarity NPC218927
0.6543 Remote Similarity NPC472958
0.6543 Remote Similarity NPC3464
0.6543 Remote Similarity NPC194859
0.6543 Remote Similarity NPC472957
0.6543 Remote Similarity NPC224386
0.6543 Remote Similarity NPC475963
0.6543 Remote Similarity NPC151176
0.6538 Remote Similarity NPC178277
0.6538 Remote Similarity NPC270126
0.6538 Remote Similarity NPC113363
0.6538 Remote Similarity NPC469617
0.6533 Remote Similarity NPC46610
0.6533 Remote Similarity NPC18819
0.6508 Remote Similarity NPC281245
0.6508 Remote Similarity NPC216407
0.6506 Remote Similarity NPC160138
0.6506 Remote Similarity NPC118601
0.6506 Remote Similarity NPC186148
0.6506 Remote Similarity NPC237540
0.65 Remote Similarity NPC89555
0.6494 Remote Similarity NPC57744
0.6494 Remote Similarity NPC470240
0.6494 Remote Similarity NPC471061
0.6494 Remote Similarity NPC316324
0.6494 Remote Similarity NPC476794
0.6491 Remote Similarity NPC325452
0.6491 Remote Similarity NPC248763
0.6486 Remote Similarity NPC67076
0.6486 Remote Similarity NPC319163
0.6471 Remote Similarity NPC144133
0.6471 Remote Similarity NPC129419
0.6471 Remote Similarity NPC40206
0.6471 Remote Similarity NPC179394
0.6471 Remote Similarity NPC469368
0.6471 Remote Similarity NPC19087
0.6471 Remote Similarity NPC475855
0.6471 Remote Similarity NPC474232
0.6463 Remote Similarity NPC28887
0.6463 Remote Similarity NPC125290
0.6456 Remote Similarity NPC281132
0.6456 Remote Similarity NPC51507
0.6456 Remote Similarity NPC271104
0.6447 Remote Similarity NPC226669
0.6447 Remote Similarity NPC193351
0.6447 Remote Similarity NPC155587
0.6447 Remote Similarity NPC138408
0.6441 Remote Similarity NPC55023
0.6429 Remote Similarity NPC79549
0.6429 Remote Similarity NPC202672
0.6429 Remote Similarity NPC58219
0.6429 Remote Similarity NPC315911
0.6429 Remote Similarity NPC177629
0.6429 Remote Similarity NPC178875
0.6429 Remote Similarity NPC477302
0.6429 Remote Similarity NPC473658
0.642 Remote Similarity NPC116543
0.642 Remote Similarity NPC97913
0.642 Remote Similarity NPC49019
0.642 Remote Similarity NPC245665
0.642 Remote Similarity NPC107253
0.641 Remote Similarity NPC247783
0.641 Remote Similarity NPC128276
0.641 Remote Similarity NPC269543
0.641 Remote Similarity NPC121200
0.641 Remote Similarity NPC74410
0.6406 Remote Similarity NPC139029
0.6406 Remote Similarity NPC36061
0.6406 Remote Similarity NPC294548
0.6406 Remote Similarity NPC70387
0.6406 Remote Similarity NPC1813
0.6406 Remote Similarity NPC321062
0.64 Remote Similarity NPC275098
0.6395 Remote Similarity NPC473321
0.6395 Remote Similarity NPC184063
0.6393 Remote Similarity NPC324793
0.6393 Remote Similarity NPC477878

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472328 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
0.6825 Remote Similarity NPD9298 Approved
0.6667 Remote Similarity NPD622 Approved
0.661 Remote Similarity NPD634 Phase 3
0.6463 Remote Similarity NPD5363 Approved
0.6406 Remote Similarity NPD3172 Approved
0.6308 Remote Similarity NPD4266 Approved
0.6308 Remote Similarity NPD3196 Approved
0.6308 Remote Similarity NPD615 Clinical (unspecified phase)
0.6308 Remote Similarity NPD3194 Approved
0.6308 Remote Similarity NPD3195 Phase 2
0.6296 Remote Similarity NPD4270 Approved
0.6296 Remote Similarity NPD4269 Approved
0.6282 Remote Similarity NPD4756 Discovery
0.625 Remote Similarity NPD4252 Approved
0.622 Remote Similarity NPD5362 Discontinued
0.622 Remote Similarity NPD7154 Phase 3
0.6203 Remote Similarity NPD4268 Approved
0.6203 Remote Similarity NPD4271 Approved
0.619 Remote Similarity NPD5786 Approved
0.614 Remote Similarity NPD9450 Approved
0.614 Remote Similarity NPD77 Approved
0.6092 Remote Similarity NPD5785 Approved
0.6071 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6056 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6049 Remote Similarity NPD4819 Approved
0.6049 Remote Similarity NPD4821 Approved
0.6049 Remote Similarity NPD4820 Approved
0.6049 Remote Similarity NPD4822 Approved
0.6049 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6032 Remote Similarity NPD3173 Approved
0.6027 Remote Similarity NPD7331 Phase 2
0.6 Remote Similarity NPD3186 Phase 1
0.6 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5976 Remote Similarity NPD5369 Approved
0.5909 Remote Similarity NPD6698 Approved
0.5909 Remote Similarity NPD46 Approved
0.589 Remote Similarity NPD7341 Phase 2
0.5862 Remote Similarity NPD9448 Phase 2
0.5862 Remote Similarity NPD9655 Approved
0.5862 Remote Similarity NPD633 Phase 3
0.5854 Remote Similarity NPD5368 Approved
0.5854 Remote Similarity NPD4695 Discontinued
0.5846 Remote Similarity NPD28 Approved
0.5846 Remote Similarity NPD29 Approved
0.5846 Remote Similarity NPD9638 Phase 2
0.5843 Remote Similarity NPD7983 Approved
0.5833 Remote Similarity NPD5332 Approved
0.5833 Remote Similarity NPD5331 Approved
0.5783 Remote Similarity NPD4790 Discontinued
0.5778 Remote Similarity NPD6399 Phase 3
0.5763 Remote Similarity NPD9635 Discontinued
0.5738 Remote Similarity NPD9411 Phase 1
0.5714 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6435 Approved
0.5714 Remote Similarity NPD9447 Approved
0.5698 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5676 Remote Similarity NPD9201 Clinical (unspecified phase)
0.5667 Remote Similarity NPD5284 Approved
0.5667 Remote Similarity NPD8034 Phase 2
0.5667 Remote Similarity NPD8035 Phase 2
0.5667 Remote Similarity NPD2270 Approved
0.5667 Remote Similarity NPD5281 Approved
0.5638 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5632 Remote Similarity NPD4249 Approved
0.5618 Remote Similarity NPD1695 Approved
0.5618 Remote Similarity NPD5370 Suspended
0.5604 Remote Similarity NPD5778 Approved
0.5604 Remote Similarity NPD5779 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3359155
ZINC  

Physicochemical Properties

Molecular Weight:  186.09
ALogP:  -0.3815
MLogP:  2.01
XLogP:  1.515
# Rotatable Bonds:  9
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  13

Download Data

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