Natural Product: NPC284477

Natural Product ID:  NPC284477
Common Name:   2-Carboxybenzeneacetic Acid
IUPAC Name:   2-(carboxymethyl)benzoic acid
Synonyms:  
Molecular Formula:   C9H8O4
Standard InCHIKey:  ZHQLTKAVLJKSKR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
Canonical SMILES:  OC(=O)Cc1ccccc1C(=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
NPO1917 Prosopis nigra Species Fabaceae Eukaryota UNPD*
NPO5523 Picria felterrae Species Linderniaceae Eukaryota UNPD*
NPO4723 Phanerochaete velutina Species Phanerochaetaceae Eukaryota UNPD*
NPO64 Lysidice brevicalyx Species Fabaceae Eukaryota UNPD*
NPO3806 Garcinia morella Species Clusiaceae Eukaryota UNPD*
NPO6202 Aglaomorpha coronans Species Polypodiaceae Eukaryota UNPD*
NPO5660 Scleropyrum maingayi Species Cervantesiaceae Eukaryota UNPD*
NPO6617 Chirita eburnea Species Gesneriaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT670 Individual Protein Thrombin Homo sapiens IC50 > 50000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 29092.9 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 6510.4 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 2818.4 nM PubChem BioAssay data set

  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 NPC284477 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
0.9474 High Similarity NPC229242
0.9278 High Similarity NPC282895
0.9175 High Similarity NPC228435
0.9091 High Similarity NPC255676
0.8936 High Similarity NPC62765
0.8866 High Similarity NPC61944
0.8835 High Similarity NPC85493
0.88 High Similarity NPC304873
0.8788 High Similarity NPC217621
0.8776 High Similarity NPC253423
0.8667 High Similarity NPC260818
0.8654 High Similarity NPC318327
0.8614 High Similarity NPC25458
0.8585 High Similarity NPC321852
0.8544 High Similarity NPC105899
0.8532 High Similarity NPC158157
0.8519 High Similarity NPC306740
0.8511 High Similarity NPC318107
0.8469 Intermediate Similarity NPC261181
0.8447 Intermediate Similarity NPC31786
0.8426 Intermediate Similarity NPC153053
0.8411 Intermediate Similarity NPC66208
0.8381 Intermediate Similarity NPC249811
0.8349 Intermediate Similarity NPC476357
0.8286 Intermediate Similarity NPC119271
0.8269 Intermediate Similarity NPC114594
0.8265 Intermediate Similarity NPC110704
0.8252 Intermediate Similarity NPC45613
0.8208 Intermediate Similarity NPC211439
0.8208 Intermediate Similarity NPC56493
0.82 Intermediate Similarity NPC130398
0.8191 Intermediate Similarity NPC285773
0.819 Intermediate Similarity NPC209632
0.8182 Intermediate Similarity NPC186933
0.8173 Intermediate Similarity NPC89886
0.8173 Intermediate Similarity NPC60679
0.8165 Intermediate Similarity NPC272524
0.8148 Intermediate Similarity NPC167504
0.8131 Intermediate Similarity NPC17417
0.8131 Intermediate Similarity NPC10251
0.8113 Intermediate Similarity NPC30594
0.8113 Intermediate Similarity NPC37622
0.8113 Intermediate Similarity NPC184658
0.8091 Intermediate Similarity NPC237366
0.8087 Intermediate Similarity NPC167323
0.8087 Intermediate Similarity NPC269923
0.8077 Intermediate Similarity NPC320891
0.8058 Intermediate Similarity NPC203925
0.8056 Intermediate Similarity NPC214067
0.8056 Intermediate Similarity NPC196246
0.8056 Intermediate Similarity NPC174099
0.8056 Intermediate Similarity NPC93084
0.8056 Intermediate Similarity NPC251854
0.8041 Intermediate Similarity NPC322387
0.8039 Intermediate Similarity NPC249912
0.8039 Intermediate Similarity NPC156021
0.8039 Intermediate Similarity NPC92754
0.8039 Intermediate Similarity NPC276775
0.8037 Intermediate Similarity NPC29883
0.8017 Intermediate Similarity NPC223351
0.8 Intermediate Similarity NPC291426
0.7982 Intermediate Similarity NPC474057
0.7982 Intermediate Similarity NPC305912
0.7982 Intermediate Similarity NPC1082
0.7982 Intermediate Similarity NPC210089
0.7981 Intermediate Similarity NPC42211
0.7963 Intermediate Similarity NPC83628
0.7963 Intermediate Similarity NPC99846
0.7963 Intermediate Similarity NPC269023
0.7963 Intermediate Similarity NPC265407
0.7961 Intermediate Similarity NPC210529
0.7961 Intermediate Similarity NPC160548
0.7961 Intermediate Similarity NPC225060
0.7961 Intermediate Similarity NPC35448
0.7961 Intermediate Similarity NPC175852
0.7961 Intermediate Similarity NPC78701
0.7949 Intermediate Similarity NPC85511
0.7949 Intermediate Similarity NPC228739
0.7928 Intermediate Similarity NPC196673
0.7925 Intermediate Similarity NPC329282
0.7925 Intermediate Similarity NPC249067
0.7925 Intermediate Similarity NPC324786
0.7909 Intermediate Similarity NPC82899
0.7909 Intermediate Similarity NPC270699
0.7909 Intermediate Similarity NPC79496
0.7909 Intermediate Similarity NPC158282
0.7905 Intermediate Similarity NPC244427
0.7905 Intermediate Similarity NPC222390
0.7885 Intermediate Similarity NPC146351
0.7885 Intermediate Similarity NPC118343
0.7885 Intermediate Similarity NPC325497
0.7872 Intermediate Similarity NPC127343
0.787 Intermediate Similarity NPC226699
0.7857 Intermediate Similarity NPC474685
0.7843 Intermediate Similarity NPC172925
0.7838 Intermediate Similarity NPC231717
0.783 Intermediate Similarity NPC301943
0.783 Intermediate Similarity NPC474365
0.783 Intermediate Similarity NPC329556
0.783 Intermediate Similarity NPC274443
0.7826 Intermediate Similarity NPC472708
0.7818 Intermediate Similarity NPC474157
0.7818 Intermediate Similarity NPC476003
0.781 Intermediate Similarity NPC52472
0.781 Intermediate Similarity NPC70624
0.7807 Intermediate Similarity NPC125252
0.78 Intermediate Similarity NPC274455
0.78 Intermediate Similarity NPC70940
0.78 Intermediate Similarity NPC86670
0.7778 Intermediate Similarity NPC6984
0.7778 Intermediate Similarity NPC187913
0.7778 Intermediate Similarity NPC317592
0.7778 Intermediate Similarity NPC329064
0.7768 Intermediate Similarity NPC307651
0.7768 Intermediate Similarity NPC471721
0.7748 Intermediate Similarity NPC474314
0.7739 Intermediate Similarity NPC474890
0.7739 Intermediate Similarity NPC273282
0.7739 Intermediate Similarity NPC161943
0.7736 Intermediate Similarity NPC188895
0.7732 Intermediate Similarity NPC44546
0.7731 Intermediate Similarity NPC246166
0.7727 Intermediate Similarity NPC95172
0.7719 Intermediate Similarity NPC83718
0.7719 Intermediate Similarity NPC131192
0.7714 Intermediate Similarity NPC245561
0.7706 Intermediate Similarity NPC34715
0.7706 Intermediate Similarity NPC141523
0.7699 Intermediate Similarity NPC274839
0.7699 Intermediate Similarity NPC210092
0.7685 Intermediate Similarity NPC172483
0.7685 Intermediate Similarity NPC13495
0.7685 Intermediate Similarity NPC269457
0.7672 Intermediate Similarity NPC233165
0.7672 Intermediate Similarity NPC184579
0.7672 Intermediate Similarity NPC204784
0.7664 Intermediate Similarity NPC160382
0.7664 Intermediate Similarity NPC13426
0.7658 Intermediate Similarity NPC243355
0.7653 Intermediate Similarity NPC95965
0.7652 Intermediate Similarity NPC228318
0.7636 Intermediate Similarity NPC100551
0.7636 Intermediate Similarity NPC17525
0.7636 Intermediate Similarity NPC224584
0.7636 Intermediate Similarity NPC469636
0.7632 Intermediate Similarity NPC100353
0.7632 Intermediate Similarity NPC149691
0.7629 Intermediate Similarity NPC44830
0.7629 Intermediate Similarity NPC288903
0.7627 Intermediate Similarity NPC198336
0.7623 Intermediate Similarity NPC95537
0.7615 Intermediate Similarity NPC37914
0.7611 Intermediate Similarity NPC474363
0.7611 Intermediate Similarity NPC211421
0.7611 Intermediate Similarity NPC308744
0.7589 Intermediate Similarity NPC212718
0.7589 Intermediate Similarity NPC114682
0.7586 Intermediate Similarity NPC94298
0.7586 Intermediate Similarity NPC27633
0.7583 Intermediate Similarity NPC295664
0.7568 Intermediate Similarity NPC216122
0.7563 Intermediate Similarity NPC283514
0.7563 Intermediate Similarity NPC46634
0.7563 Intermediate Similarity NPC297193
0.7563 Intermediate Similarity NPC472703
0.7545 Intermediate Similarity NPC156648
0.7544 Intermediate Similarity NPC81808
0.7542 Intermediate Similarity NPC179092
0.7542 Intermediate Similarity NPC35856
0.7542 Intermediate Similarity NPC292665
0.7542 Intermediate Similarity NPC26433
0.7542 Intermediate Similarity NPC244994
0.7542 Intermediate Similarity NPC159760
0.7542 Intermediate Similarity NPC165197
0.7542 Intermediate Similarity NPC272454
0.7542 Intermediate Similarity NPC178395
0.7542 Intermediate Similarity NPC301987
0.7542 Intermediate Similarity NPC115188
0.7542 Intermediate Similarity NPC222876
0.7541 Intermediate Similarity NPC115797
0.7541 Intermediate Similarity NPC51448
0.7524 Intermediate Similarity NPC289201
0.7523 Intermediate Similarity NPC134120
0.7522 Intermediate Similarity NPC93287
0.7522 Intermediate Similarity NPC17693
0.7521 Intermediate Similarity NPC61779
0.7521 Intermediate Similarity NPC262671
0.7521 Intermediate Similarity NPC201728
0.75 Intermediate Similarity NPC475002
0.75 Intermediate Similarity NPC174991
0.75 Intermediate Similarity NPC95126
0.75 Intermediate Similarity NPC116842
0.75 Intermediate Similarity NPC472704
0.75 Intermediate Similarity NPC160199
0.748 Intermediate Similarity NPC41263
0.7479 Intermediate Similarity NPC25168
0.7478 Intermediate Similarity NPC322197
0.7477 Intermediate Similarity NPC473325
0.7477 Intermediate Similarity NPC112552
0.7477 Intermediate Similarity NPC474364

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC284477 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
0.8936 High Similarity NPD9258 Approved
0.8936 High Similarity NPD9256 Approved
0.8511 High Similarity NPD9259 Approved
0.8511 High Similarity NPD9257 Approved
0.8476 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.8469 Intermediate Similarity NPD1202 Approved
0.8447 Intermediate Similarity NPD164 Approved
0.8191 Intermediate Similarity NPD9491 Approved
0.8182 Intermediate Similarity NPD5951 Approved
0.8131 Intermediate Similarity NPD2182 Approved
0.8037 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7961 Intermediate Similarity NPD9495 Approved
0.7925 Intermediate Similarity NPD1237 Approved
0.7885 Intermediate Similarity NPD1238 Approved
0.7843 Intermediate Similarity NPD9260 Approved
0.7843 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.783 Intermediate Similarity NPD1930 Approved
0.783 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.783 Intermediate Similarity NPD1929 Approved
0.7818 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD1090 Approved
0.78 Intermediate Similarity NPD1086 Approved
0.78 Intermediate Similarity NPD1089 Approved
0.7789 Intermediate Similarity NPD226 Approved
0.7766 Intermediate Similarity NPD9490 Approved
0.7759 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD9508 Approved
0.7723 Intermediate Similarity NPD1239 Approved
0.7714 Intermediate Similarity NPD2066 Phase 3
0.7706 Intermediate Similarity NPD9267 Approved
0.7706 Intermediate Similarity NPD9264 Approved
0.7706 Intermediate Similarity NPD9263 Approved
0.77 Intermediate Similarity NPD800 Approved
0.7679 Intermediate Similarity NPD5277 Phase 2
0.7647 Intermediate Similarity NPD1088 Approved
0.7647 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD9266 Approved
0.7636 Intermediate Similarity NPD74 Approved
0.7586 Intermediate Similarity NPD9545 Approved
0.7573 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.757 Intermediate Similarity NPD1932 Approved
0.7544 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1087 Approved
0.75 Intermediate Similarity NPD1693 Approved
0.7474 Intermediate Similarity NPD225 Approved
0.7474 Intermediate Similarity NPD227 Approved
0.7434 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD9493 Approved
0.7391 Intermediate Similarity NPD9281 Approved
0.736 Intermediate Similarity NPD3764 Approved
0.7358 Intermediate Similarity NPD1566 Phase 3
0.7358 Intermediate Similarity NPD1564 Approved
0.7358 Intermediate Similarity NPD1565 Approved
0.734 Intermediate Similarity NPD9716 Approved
0.7339 Intermediate Similarity NPD6647 Phase 2
0.7339 Intermediate Similarity NPD9261 Approved
0.7327 Intermediate Similarity NPD4793 Discontinued
0.7317 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7311 Intermediate Similarity NPD1104 Approved
0.728 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD4878 Approved
0.7273 Intermediate Similarity NPD3971 Phase 1
0.7236 Intermediate Similarity NPD1470 Approved
0.719 Intermediate Similarity NPD1201 Approved
0.7184 Intermediate Similarity NPD5347 Phase 2
0.7184 Intermediate Similarity NPD5346 Phase 2
0.7168 Intermediate Similarity NPD2329 Discontinued
0.7167 Intermediate Similarity NPD1362 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD650 Approved
0.7143 Intermediate Similarity NPD7008 Discontinued
0.7131 Intermediate Similarity NPD9717 Approved
0.7117 Intermediate Similarity NPD5909 Discontinued
0.7105 Intermediate Similarity NPD1317 Discontinued
0.7097 Intermediate Similarity NPD1164 Approved
0.7083 Intermediate Similarity NPD9268 Approved
0.7083 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD1563 Approved
0.7049 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD1888 Phase 1
0.701 Intermediate Similarity NPD9294 Approved
0.6992 Remote Similarity NPD9269 Phase 2
0.697 Remote Similarity NPD5404 Approved
0.697 Remote Similarity NPD5406 Approved
0.697 Remote Similarity NPD5408 Approved
0.697 Remote Similarity NPD5405 Approved
0.696 Remote Similarity NPD1203 Approved
0.6949 Remote Similarity NPD1246 Approved
0.6949 Remote Similarity NPD2629 Approved
0.6944 Remote Similarity NPD1989 Approved
0.6903 Remote Similarity NPD5048 Discontinued
0.69 Remote Similarity NPD942 Approved
0.6887 Remote Similarity NPD7609 Phase 3
0.6885 Remote Similarity NPD9272 Approved
0.6822 Remote Similarity NPD7631 Approved
0.6822 Remote Similarity NPD1508 Approved
0.6818 Remote Similarity NPD253 Approved
0.6803 Remote Similarity NPD4102 Approved
0.6803 Remote Similarity NPD4105 Approved
0.6803 Remote Similarity NPD1245 Approved
0.6796 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6792 Remote Similarity NPD3673 Approved
0.6792 Remote Similarity NPD3672 Approved
0.6789 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6777 Remote Similarity NPD1758 Phase 1
0.6774 Remote Similarity NPD6287 Discontinued
0.6767 Remote Similarity NPD651 Clinical (unspecified phase)
0.6765 Remote Similarity NPD3750 Approved
0.6757 Remote Similarity NPD9712 Approved
0.6754 Remote Similarity NPD1040 Phase 2
0.675 Remote Similarity NPD255 Approved
0.675 Remote Similarity NPD256 Approved
0.6748 Remote Similarity NPD5305 Approved
0.6748 Remote Similarity NPD2345 Approved
0.6748 Remote Similarity NPD5306 Approved
0.6744 Remote Similarity NPD6966 Discovery
0.6741 Remote Similarity NPD970 Clinical (unspecified phase)
0.6727 Remote Similarity NPD9566 Approved
0.6721 Remote Similarity NPD1759 Phase 1
0.672 Remote Similarity NPD1608 Approved
0.6694 Remote Similarity NPD9568 Approved
0.6694 Remote Similarity NPD4879 Approved
0.6694 Remote Similarity NPD1889 Phase 1
0.6694 Remote Similarity NPD4135 Approved
0.6694 Remote Similarity NPD4136 Approved
0.6694 Remote Similarity NPD4106 Approved
0.6692 Remote Similarity NPD2313 Discontinued
0.6692 Remote Similarity NPD3268 Approved
0.6691 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5157 Phase 1
0.6667 Remote Similarity NPD9711 Approved
0.6667 Remote Similarity NPD2067 Discontinued
0.6667 Remote Similarity NPD5159 Phase 2
0.6667 Remote Similarity NPD2346 Discontinued
0.6667 Remote Similarity NPD230 Phase 1
0.6667 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9710 Approved
0.6642 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6642 Remote Similarity NPD4628 Phase 3
0.6641 Remote Similarity NPD4980 Approved
0.6641 Remote Similarity NPD520 Approved
0.664 Remote Similarity NPD4807 Approved
0.664 Remote Similarity NPD4806 Approved
0.6636 Remote Similarity NPD1843 Approved
0.662 Remote Similarity NPD3226 Approved
0.6614 Remote Similarity NPD1283 Approved
0.6614 Remote Similarity NPD3225 Approved
0.6613 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6607 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6591 Remote Similarity NPD943 Approved
0.6587 Remote Similarity NPD1481 Phase 2
0.6587 Remote Similarity NPD6637 Approved
0.6579 Remote Similarity NPD5765 Approved
0.6577 Remote Similarity NPD3495 Discontinued
0.6569 Remote Similarity NPD1625 Approved
0.6565 Remote Similarity NPD411 Approved
0.6562 Remote Similarity NPD2797 Approved
0.656 Remote Similarity NPD9692 Approved
0.656 Remote Similarity NPD9693 Approved
0.6545 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6545 Remote Similarity NPD6049 Phase 2
0.6542 Remote Similarity NPD689 Discontinued
0.6541 Remote Similarity NPD447 Suspended
0.6522 Remote Similarity NPD7003 Approved
0.6519 Remote Similarity NPD3748 Approved
0.6519 Remote Similarity NPD4308 Phase 3
0.6519 Remote Similarity NPD2799 Discontinued
0.6514 Remote Similarity NPD159 Clinical (unspecified phase)
0.6512 Remote Similarity NPD2798 Approved
0.6509 Remote Similarity NPD506 Clinical (unspecified phase)
0.6508 Remote Similarity NPD1535 Discovery
0.6493 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1876 Approved
0.648 Remote Similarity NPD3019 Approved
0.648 Remote Similarity NPD17 Approved
0.648 Remote Similarity NPD2932 Approved
0.6471 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2935 Discontinued
0.6471 Remote Similarity NPD1551 Phase 2
0.6466 Remote Similarity NPD1240 Approved
0.6457 Remote Similarity NPD3972 Approved
0.6455 Remote Similarity NPD845 Approved
0.6455 Remote Similarity NPD1066 Discontinued
0.6452 Remote Similarity NPD1894 Discontinued
0.6446 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6446 Remote Similarity NPD2650 Approved
0.6446 Remote Similarity NPD1241 Discontinued
0.6446 Remote Similarity NPD2652 Approved
0.6434 Remote Similarity NPD3267 Approved
0.6434 Remote Similarity NPD3266 Approved
0.6429 Remote Similarity NPD7236 Approved
0.6423 Remote Similarity NPD694 Clinical (unspecified phase)
0.6423 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6417 Remote Similarity NPD969 Suspended
0.6412 Remote Similarity NPD6832 Phase 2
0.641 Remote Similarity NPD6685 Approved
0.6403 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6397 Remote Similarity NPD1510 Phase 2

Structure

External Identifiers

PubChem CID   66643
ChEMBL   CHEMBL1229545
ZINC  

Physicochemical Properties

Molecular Weight:  180.04
ALogP:  -0.4448
MLogP:  2.01
XLogP:  1.895
# Rotatable Bonds:  5
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  13

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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