Natural Product: NPC66043

Natural Product ID:  NPC66043
Common Name:   Beta-Aminobutyric Acid
IUPAC Name:   3-azaniumylbutanoate
Synonyms:  
Molecular Formula:   C4H9NO2
Standard InCHIKey:  OQEBBZSWEGYTPG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
Canonical SMILES:  CC(CC(=O)O)N
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
NPO19048 Pinellia ternata Species Araceae Eukaryota TCM_Taiwan*
NPO3942 Geranium pratense Species Geraniaceae Eukaryota TCM_Taiwan*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT572 Cell Line DMS-273 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT573 Cell Line M19-MEL Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 1625548.76 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT575 Cell Line KM-20L2 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 2851018.27 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT731 Cell Line LXFL 529 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT576 Cell Line DMS-114 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT578 Cell Line SNB-78 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT579 Cell Line DLD-1 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT732 Cell Line HOP-18 Homo sapiens GI50 5000345.35 nM PubChem BioAssay data set
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 80 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 46 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 54 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 72 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 65 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 0 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 30 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 50 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Activity = 55 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 8 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 0 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 9 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 5 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 10 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 4 % 21314199
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus GI = 7 % 21314199
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana Inhibition = 40 % 10.1016/j.cropro.2009.03.014
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana Inhibition = 100 % 10.1016/j.cropro.2009.03.014
NPT816 Individual Protein GABA transporter 4 Mus musculus IC50 = 83176.38 nM 23770450
NPT815 Individual Protein GABA transporter 3 Mus musculus IC50 = 46773.51 nM 23770450
NPT814 Individual Protein GABA transporter 2 Mus musculus IC50 = 812830.52 nM 23770450
NPT813 Individual Protein GABA transporter 1 Mus musculus IC50 = 50118.72 nM 23770450

  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 NPC66043 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
0.8974 High Similarity NPC326992
0.8974 High Similarity NPC168375
0.8974 High Similarity NPC121517
0.8537 High Similarity NPC167986
0.8537 High Similarity NPC291186
0.8333 Intermediate Similarity NPC132307
0.8333 Intermediate Similarity NPC325097
0.8333 Intermediate Similarity NPC126925
0.814 Intermediate Similarity NPC208793
0.814 Intermediate Similarity NPC327698
0.814 Intermediate Similarity NPC285322
0.814 Intermediate Similarity NPC118459
0.8108 Intermediate Similarity NPC114517
0.8049 Intermediate Similarity NPC53449
0.8049 Intermediate Similarity NPC326212
0.8049 Intermediate Similarity NPC237525
0.8 Intermediate Similarity NPC18188
0.7949 Intermediate Similarity NPC272614
0.7949 Intermediate Similarity NPC21290
0.7949 Intermediate Similarity NPC116709
0.7778 Intermediate Similarity NPC136159
0.7727 Intermediate Similarity NPC329263
0.7609 Intermediate Similarity NPC153370
0.7556 Intermediate Similarity NPC49952
0.7556 Intermediate Similarity NPC136476
0.7556 Intermediate Similarity NPC309658
0.75 Intermediate Similarity NPC198301
0.7447 Intermediate Similarity NPC174246
0.7447 Intermediate Similarity NPC93888
0.7447 Intermediate Similarity NPC162620
0.7447 Intermediate Similarity NPC270805
0.7447 Intermediate Similarity NPC152451
0.7447 Intermediate Similarity NPC170739
0.7447 Intermediate Similarity NPC84636
0.7447 Intermediate Similarity NPC62045
0.7447 Intermediate Similarity NPC43204
0.7447 Intermediate Similarity NPC245027
0.7447 Intermediate Similarity NPC193989
0.7447 Intermediate Similarity NPC226027
0.7317 Intermediate Similarity NPC63621
0.7292 Intermediate Similarity NPC315977
0.7273 Intermediate Similarity NPC276294
0.7234 Intermediate Similarity NPC93081
0.7234 Intermediate Similarity NPC140872
0.7174 Intermediate Similarity NPC297220
0.7111 Intermediate Similarity NPC323974
0.7083 Intermediate Similarity NPC324825
0.7083 Intermediate Similarity NPC328378
0.7083 Intermediate Similarity NPC112890
0.7083 Intermediate Similarity NPC316231
0.7083 Intermediate Similarity NPC17244
0.7073 Intermediate Similarity NPC9294
0.7059 Intermediate Similarity NPC327831
0.7021 Intermediate Similarity NPC204364
0.7 Intermediate Similarity NPC317815
0.6939 Remote Similarity NPC273330
0.6939 Remote Similarity NPC137958
0.6939 Remote Similarity NPC125736
0.6875 Remote Similarity NPC227850
0.6863 Remote Similarity NPC316889
0.6863 Remote Similarity NPC321118
0.6863 Remote Similarity NPC60672
0.6863 Remote Similarity NPC322091
0.6809 Remote Similarity NPC198196
0.6809 Remote Similarity NPC213876
0.6809 Remote Similarity NPC185755
0.6731 Remote Similarity NPC102815
0.6731 Remote Similarity NPC2801
0.6667 Remote Similarity NPC316168
0.6667 Remote Similarity NPC190385
0.6667 Remote Similarity NPC326808
0.6667 Remote Similarity NPC219143
0.6667 Remote Similarity NPC110533
0.6667 Remote Similarity NPC181588
0.6667 Remote Similarity NPC254482
0.6667 Remote Similarity NPC317691
0.6667 Remote Similarity NPC197087
0.6667 Remote Similarity NPC190184
0.6667 Remote Similarity NPC226265
0.6604 Remote Similarity NPC38463
0.6538 Remote Similarity NPC183845
0.6538 Remote Similarity NPC279661
0.6531 Remote Similarity NPC327542
0.6486 Remote Similarity NPC149209
0.6481 Remote Similarity NPC278209
0.6471 Remote Similarity NPC200550
0.6471 Remote Similarity NPC155156
0.6415 Remote Similarity NPC10915
0.6364 Remote Similarity NPC176164
0.6364 Remote Similarity NPC112224
0.6364 Remote Similarity NPC43169
0.6364 Remote Similarity NPC189301
0.6364 Remote Similarity NPC327895
0.6364 Remote Similarity NPC93861
0.6327 Remote Similarity NPC101249
0.6316 Remote Similarity NPC322206
0.6296 Remote Similarity NPC325985
0.6275 Remote Similarity NPC114990
0.6275 Remote Similarity NPC50457
0.625 Remote Similarity NPC191136
0.625 Remote Similarity NPC317143
0.625 Remote Similarity NPC254541
0.625 Remote Similarity NPC316826
0.625 Remote Similarity NPC327748
0.625 Remote Similarity NPC321468
0.6182 Remote Similarity NPC318260
0.6182 Remote Similarity NPC317147
0.6154 Remote Similarity NPC126681
0.6154 Remote Similarity NPC202525
0.614 Remote Similarity NPC327170
0.614 Remote Similarity NPC321419
0.614 Remote Similarity NPC329564
0.6122 Remote Similarity NPC228932
0.6111 Remote Similarity NPC322573
0.6098 Remote Similarity NPC145217
0.6098 Remote Similarity NPC84444
0.6078 Remote Similarity NPC286989
0.6071 Remote Similarity NPC245346
0.6071 Remote Similarity NPC302003
0.6071 Remote Similarity NPC11433
0.6038 Remote Similarity NPC329495
0.6038 Remote Similarity NPC245768
0.6 Remote Similarity NPC104195
0.6 Remote Similarity NPC174368
0.6 Remote Similarity NPC151140
0.6 Remote Similarity NPC122768
0.6 Remote Similarity NPC118187
0.6 Remote Similarity NPC61066
0.5965 Remote Similarity NPC321536
0.5965 Remote Similarity NPC320598
0.5965 Remote Similarity NPC268927
0.5965 Remote Similarity NPC276928
0.5965 Remote Similarity NPC64250
0.5962 Remote Similarity NPC319175
0.5926 Remote Similarity NPC145235
0.5909 Remote Similarity NPC229838
0.5882 Remote Similarity NPC318523
0.5862 Remote Similarity NPC177191
0.5862 Remote Similarity NPC68974
0.5862 Remote Similarity NPC143722
0.5849 Remote Similarity NPC322946
0.5833 Remote Similarity NPC106216
0.5833 Remote Similarity NPC107645
0.5833 Remote Similarity NPC88898
0.58 Remote Similarity NPC248970
0.58 Remote Similarity NPC306238
0.5778 Remote Similarity NPC69179
0.5778 Remote Similarity NPC124886
0.5763 Remote Similarity NPC118429
0.5741 Remote Similarity NPC189178
0.5741 Remote Similarity NPC263065
0.5714 Remote Similarity NPC313263
0.5714 Remote Similarity NPC43264
0.5714 Remote Similarity NPC280532
0.5682 Remote Similarity NPC134570
0.5641 Remote Similarity NPC230726
0.5641 Remote Similarity NPC314668
0.5614 Remote Similarity NPC283786
0.5614 Remote Similarity NPC82239
0.561 Remote Similarity NPC292641

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC66043 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
0.8537 High Similarity NPD8805 Approved
0.8537 High Similarity NPD8804 Approved
0.8333 Intermediate Similarity NPD8798 Approved
0.814 Intermediate Similarity NPD8610 Approved
0.8 Intermediate Similarity NPD8623 Phase 1
0.7949 Intermediate Similarity NPD8210 Phase 3
0.7949 Intermediate Similarity NPD8211 Approved
0.7609 Intermediate Similarity NPD8614 Approved
0.7556 Intermediate Similarity NPD8801 Approved
0.7447 Intermediate Similarity NPD9018 Approved
0.7447 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD8624 Approved
0.7447 Intermediate Similarity NPD9021 Approved
0.7447 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD8802 Approved
0.7447 Intermediate Similarity NPD9017 Approved
0.7442 Intermediate Similarity NPD8609 Approved
0.7234 Intermediate Similarity NPD8808 Approved
0.7234 Intermediate Similarity NPD8809 Approved
0.7111 Intermediate Similarity NPD9019 Approved
0.7083 Intermediate Similarity NPD9044 Approved
0.7083 Intermediate Similarity NPD9230 Discontinued
0.6939 Remote Similarity NPD8871 Approved
0.6939 Remote Similarity NPD8872 Phase 3
0.6809 Remote Similarity NPD8982 Approved
0.6809 Remote Similarity NPD9020 Approved
0.6667 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8851 Phase 1
0.6667 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8214 Approved
0.6667 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8849 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8216 Approved
0.6667 Remote Similarity NPD8215 Approved
0.6667 Remote Similarity NPD8785 Approved
0.6667 Remote Similarity NPD8209 Phase 2
0.6531 Remote Similarity NPD8873 Approved
0.6491 Remote Similarity NPD9676 Phase 3
0.6415 Remote Similarity NPD8971 Approved
0.6364 Remote Similarity NPD9433 Approved
0.6327 Remote Similarity NPD8866 Approved
0.6327 Remote Similarity NPD8867 Approved
0.6275 Remote Similarity NPD9025 Approved
0.6154 Remote Similarity NPD7371 Approved
0.6078 Remote Similarity NPD8946 Approved
0.6078 Remote Similarity NPD8947 Approved
0.6071 Remote Similarity NPD8865 Approved
0.6066 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6 Remote Similarity NPD8980 Approved
0.6 Remote Similarity NPD9454 Approved
0.6 Remote Similarity NPD8979 Approved
0.6 Remote Similarity NPD8981 Clinical (unspecified phase)
0.6 Remote Similarity NPD8850 Approved
0.5926 Remote Similarity NPD9419 Clinical (unspecified phase)
0.5918 Remote Similarity NPD9658 Clinical (unspecified phase)
0.5902 Remote Similarity NPD9201 Clinical (unspecified phase)
0.5849 Remote Similarity NPD9441 Phase 2
0.5833 Remote Similarity NPD1151 Approved
0.58 Remote Similarity NPD8870 Approved
0.5763 Remote Similarity NPD9014 Approved
0.5741 Remote Similarity NPD9204 Approved
0.5741 Remote Similarity NPD9205 Approved
0.5692 Remote Similarity NPD5382 Phase 2
0.5686 Remote Similarity NPD8972 Approved
0.5686 Remote Similarity NPD8973 Approved
0.5641 Remote Similarity NPD7367 Approved
0.5641 Remote Similarity NPD7368 Approved
0.5641 Remote Similarity NPD51 Approved

Structure

External Identifiers

PubChem CID   25201443;10932
ChEMBL   CHEMBL1995111
ZINC  

Physicochemical Properties

Molecular Weight:  103.06
ALogP:  -0.954
MLogP:  1.57
XLogP:  -0.566
# Rotatable Bonds:  5
Polar Surface Area:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  7

Download Data

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Biological Activities  
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