Natural Product: NPC317010

Natural Product ID:  NPC317010
Common Name:   3-Carboxy-1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-Hydroxymethyl-Tetrahydro-Furan-2-Yl)-Pyridinium
IUPAC Name:   1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Synonyms:  
Molecular Formula:   C11H13NO6
Standard InCHIKey:  PUEDDPCUCPRQNY-ZYUZMQFOSA-O
Standard InCHI:  InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT71 Cell Line HEK293 Homo sapiens Activity = 92 % 18052316
NPT2 Others Unspecified Activity = 1.5 % 18052316
NPT71 Cell Line HEK293 Homo sapiens Activity = 1.9 % 18052316
NPT2 Others Unspecified Activity = 1.7 % 18052316

  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 NPC317010 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
0.8938 High Similarity NPC263455
0.8712 High Similarity NPC138018
0.8642 High Similarity NPC312860
0.85 High Similarity NPC167400
0.8415 Intermediate Similarity NPC107287
0.8407 Intermediate Similarity NPC59033
0.8353 Intermediate Similarity NPC319456
0.8323 Intermediate Similarity NPC230085
0.8323 Intermediate Similarity NPC159630
0.8306 Intermediate Similarity NPC317672
0.8251 Intermediate Similarity NPC329024
0.8216 Intermediate Similarity NPC79223
0.8171 Intermediate Similarity NPC112741
0.8138 Intermediate Similarity NPC12944
0.8138 Intermediate Similarity NPC25442
0.8108 Intermediate Similarity NPC324245
0.8108 Intermediate Similarity NPC320748
0.8107 Intermediate Similarity NPC113812
0.8075 Intermediate Similarity NPC32451
0.8075 Intermediate Similarity NPC328559
0.8066 Intermediate Similarity NPC75544
0.8053 Intermediate Similarity NPC156044
0.8046 Intermediate Similarity NPC273532
0.7969 Intermediate Similarity NPC472752
0.7906 Intermediate Similarity NPC309498
0.7846 Intermediate Similarity NPC111732
0.784 Intermediate Similarity NPC114310
0.7824 Intermediate Similarity NPC63041
0.7809 Intermediate Similarity NPC476419
0.7778 Intermediate Similarity NPC474767
0.7778 Intermediate Similarity NPC29702
0.7755 Intermediate Similarity NPC476467
0.7747 Intermediate Similarity NPC207851
0.7692 Intermediate Similarity NPC304179
0.7692 Intermediate Similarity NPC327373
0.7692 Intermediate Similarity NPC325093
0.7692 Intermediate Similarity NPC472550
0.7692 Intermediate Similarity NPC48042
0.7688 Intermediate Similarity NPC475408
0.7688 Intermediate Similarity NPC471014
0.7665 Intermediate Similarity NPC472553
0.765 Intermediate Similarity NPC294579
0.765 Intermediate Similarity NPC144779
0.764 Intermediate Similarity NPC249614
0.7638 Intermediate Similarity NPC477910
0.7638 Intermediate Similarity NPC470306
0.7609 Intermediate Similarity NPC318020
0.76 Intermediate Similarity NPC6981
0.76 Intermediate Similarity NPC471016
0.7596 Intermediate Similarity NPC322043
0.7527 Intermediate Similarity NPC328798
0.7526 Intermediate Similarity NPC109922
0.7525 Intermediate Similarity NPC216428
0.7525 Intermediate Similarity NPC301368
0.7525 Intermediate Similarity NPC84815
0.7512 Intermediate Similarity NPC475137
0.7512 Intermediate Similarity NPC475498
0.75 Intermediate Similarity NPC319128
0.75 Intermediate Similarity NPC228331
0.75 Intermediate Similarity NPC114974
0.75 Intermediate Similarity NPC165370
0.7487 Intermediate Similarity NPC182814
0.7476 Intermediate Similarity NPC473506
0.7475 Intermediate Similarity NPC62367
0.7472 Intermediate Similarity NPC41717
0.7463 Intermediate Similarity NPC477907
0.7463 Intermediate Similarity NPC471980
0.7463 Intermediate Similarity NPC42678
0.7463 Intermediate Similarity NPC477909
0.7463 Intermediate Similarity NPC76565
0.7438 Intermediate Similarity NPC472555
0.7435 Intermediate Similarity NPC292361
0.7433 Intermediate Similarity NPC325775
0.7427 Intermediate Similarity NPC477902
0.7427 Intermediate Similarity NPC473850
0.7426 Intermediate Similarity NPC477908
0.7426 Intermediate Similarity NPC206343
0.7415 Intermediate Similarity NPC127026
0.7415 Intermediate Similarity NPC127720
0.7407 Intermediate Similarity NPC127647
0.7404 Intermediate Similarity NPC471190
0.7404 Intermediate Similarity NPC475644
0.7404 Intermediate Similarity NPC470486
0.7404 Intermediate Similarity NPC471977
0.7404 Intermediate Similarity NPC475362
0.7401 Intermediate Similarity NPC71079
0.74 Intermediate Similarity NPC323551
0.74 Intermediate Similarity NPC280473
0.7379 Intermediate Similarity NPC57797
0.7379 Intermediate Similarity NPC250807
0.7368 Intermediate Similarity NPC302159
0.7366 Intermediate Similarity NPC477912
0.7363 Intermediate Similarity NPC165837
0.7363 Intermediate Similarity NPC41724
0.7363 Intermediate Similarity NPC51008
0.736 Intermediate Similarity NPC474217
0.7356 Intermediate Similarity NPC124029
0.7356 Intermediate Similarity NPC476110
0.7356 Intermediate Similarity NPC475631
0.7356 Intermediate Similarity NPC146824
0.7356 Intermediate Similarity NPC475600
0.7356 Intermediate Similarity NPC87152
0.7356 Intermediate Similarity NPC211920
0.735 Intermediate Similarity NPC40919
0.735 Intermediate Similarity NPC470189
0.7346 Intermediate Similarity NPC471589
0.7343 Intermediate Similarity NPC328154
0.7343 Intermediate Similarity NPC233727
0.7337 Intermediate Similarity NPC164340
0.733 Intermediate Similarity NPC477911
0.7327 Intermediate Similarity NPC4421
0.7327 Intermediate Similarity NPC264674
0.7318 Intermediate Similarity NPC85918
0.7311 Intermediate Similarity NPC170751
0.7302 Intermediate Similarity NPC44354
0.7299 Intermediate Similarity NPC30456
0.7292 Intermediate Similarity NPC20593
0.7292 Intermediate Similarity NPC135950
0.7291 Intermediate Similarity NPC62844
0.7291 Intermediate Similarity NPC193361
0.7286 Intermediate Similarity NPC470190
0.7284 Intermediate Similarity NPC212125
0.7278 Intermediate Similarity NPC127730
0.7278 Intermediate Similarity NPC278366
0.7273 Intermediate Similarity NPC475601
0.7273 Intermediate Similarity NPC477787
0.7273 Intermediate Similarity NPC228377
0.7273 Intermediate Similarity NPC328186
0.7273 Intermediate Similarity NPC322488
0.7273 Intermediate Similarity NPC122968
0.7268 Intermediate Similarity NPC149708
0.7264 Intermediate Similarity NPC237702
0.7251 Intermediate Similarity NPC96801
0.7251 Intermediate Similarity NPC475303
0.7251 Intermediate Similarity NPC473689
0.7251 Intermediate Similarity NPC150698
0.7251 Intermediate Similarity NPC292416
0.7251 Intermediate Similarity NPC477906
0.7251 Intermediate Similarity NPC475596
0.7234 Intermediate Similarity NPC295158
0.7234 Intermediate Similarity NPC62510
0.7231 Intermediate Similarity NPC50997
0.7231 Intermediate Similarity NPC160127
0.7231 Intermediate Similarity NPC103361
0.7225 Intermediate Similarity NPC148860
0.7222 Intermediate Similarity NPC289086
0.722 Intermediate Similarity NPC473089
0.722 Intermediate Similarity NPC212768
0.722 Intermediate Similarity NPC158020
0.722 Intermediate Similarity NPC6576
0.722 Intermediate Similarity NPC473115
0.722 Intermediate Similarity NPC75600
0.7217 Intermediate Similarity NPC244839
0.7217 Intermediate Similarity NPC469748
0.7217 Intermediate Similarity NPC320324
0.7217 Intermediate Similarity NPC319880
0.7206 Intermediate Similarity NPC207531
0.7179 Intermediate Similarity NPC472284
0.7178 Intermediate Similarity NPC306397
0.717 Intermediate Similarity NPC316841
0.715 Intermediate Similarity NPC475406
0.715 Intermediate Similarity NPC475426
0.715 Intermediate Similarity NPC477901
0.715 Intermediate Similarity NPC327769
0.715 Intermediate Similarity NPC35208
0.7143 Intermediate Similarity NPC292517
0.7136 Intermediate Similarity NPC319556
0.7136 Intermediate Similarity NPC187494
0.7135 Intermediate Similarity NPC213914
0.7119 Intermediate Similarity NPC33229
0.7119 Intermediate Similarity NPC209362
0.7116 Intermediate Similarity NPC327904
0.7116 Intermediate Similarity NPC38959
0.7115 Intermediate Similarity NPC477903
0.7113 Intermediate Similarity NPC146724
0.7103 Intermediate Similarity NPC238278
0.71 Intermediate Similarity NPC472287
0.71 Intermediate Similarity NPC472286
0.7092 Intermediate Similarity NPC474916
0.7087 Intermediate Similarity NPC472285
0.7081 Intermediate Similarity NPC477788
0.7081 Intermediate Similarity NPC235364
0.7077 Intermediate Similarity NPC77061
0.7068 Intermediate Similarity NPC278434
0.7056 Intermediate Similarity NPC123395
0.7053 Intermediate Similarity NPC282103
0.7052 Intermediate Similarity NPC471323
0.7041 Intermediate Similarity NPC328029
0.7039 Intermediate Similarity NPC30570
0.7035 Intermediate Similarity NPC57398
0.7031 Intermediate Similarity NPC209917
0.7021 Intermediate Similarity NPC325705
0.7021 Intermediate Similarity NPC52831
0.7018 Intermediate Similarity NPC253482
0.7014 Intermediate Similarity NPC26881
0.7014 Intermediate Similarity NPC477899
0.7014 Intermediate Similarity NPC477900
0.7005 Intermediate Similarity NPC162812
0.6986 Remote Similarity NPC54066
0.6985 Remote Similarity NPC155792

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317010 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
0.85 High Similarity NPD9074 Approved
0.85 High Similarity NPD9075 Approved
0.8485 Intermediate Similarity NPD820 Phase 3
0.825 Intermediate Similarity NPD107 Approved
0.8229 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.8171 Intermediate Similarity NPD9271 Approved
0.8042 Intermediate Similarity NPD7396 Approved
0.7901 Intermediate Similarity NPD203 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD9506 Approved
0.7447 Intermediate Similarity NPD2544 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD485 Clinical (unspecified phase)
0.7366 Intermediate Similarity NPD1096 Discontinued
0.7351 Intermediate Similarity NPD1783 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD9284 Approved
0.72 Intermediate Similarity NPD510 Phase 1
0.7192 Intermediate Similarity NPD3795 Approved
0.7192 Intermediate Similarity NPD3794 Approved
0.7186 Intermediate Similarity NPD272 Approved
0.7178 Intermediate Similarity NPD9080 Approved
0.7167 Intermediate Similarity NPD5088 Discontinued
0.715 Intermediate Similarity NPD1173 Approved
0.7136 Intermediate Similarity NPD2831 Approved
0.7113 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD981 Phase 2
0.7088 Intermediate Similarity NPD4174 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD3947 Discontinued
0.7021 Intermediate Similarity NPD1643 Phase 3
0.7021 Intermediate Similarity NPD9510 Approved
0.7015 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.6986 Remote Similarity NPD3280 Approved
0.6984 Remote Similarity NPD3178 Discontinued
0.698 Remote Similarity NPD3371 Approved
0.6977 Remote Similarity NPD1649 Discontinued
0.6971 Remote Similarity NPD1623 Approved
0.6954 Remote Similarity NPD1352 Discontinued
0.6946 Remote Similarity NPD2510 Approved
0.6946 Remote Similarity NPD2509 Approved
0.6936 Remote Similarity NPD4805 Approved
0.6923 Remote Similarity NPD6665 Discontinued
0.6872 Remote Similarity NPD2336 Approved
0.6869 Remote Similarity NPD4086 Phase 1
0.686 Remote Similarity NPD1380 Discovery
0.686 Remote Similarity NPD2896 Discontinued
0.685 Remote Similarity NPD5228 Phase 3
0.6842 Remote Similarity NPD1618 Phase 2
0.6828 Remote Similarity NPD1575 Approved
0.6828 Remote Similarity NPD1573 Approved
0.6821 Remote Similarity NPD4804 Approved
0.6818 Remote Similarity NPD175 Clinical (unspecified phase)
0.6816 Remote Similarity NPD5965 Clinical (unspecified phase)
0.6804 Remote Similarity NPD9364 Phase 2
0.6804 Remote Similarity NPD9363 Approved
0.6802 Remote Similarity NPD4529 Approved
0.6802 Remote Similarity NPD4526 Approved
0.6802 Remote Similarity NPD4528 Approved
0.6798 Remote Similarity NPD944 Approved
0.6793 Remote Similarity NPD1631 Approved
0.6786 Remote Similarity NPD8468 Phase 2
0.6782 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6778 Remote Similarity NPD180 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7001 Phase 3
0.6763 Remote Similarity NPD5475 Discontinued
0.6761 Remote Similarity NPD3813 Approved
0.6758 Remote Similarity NPD9383 Approved
0.6758 Remote Similarity NPD9382 Approved
0.6751 Remote Similarity NPD4376 Phase 3
0.6748 Remote Similarity NPD6529 Discontinued
0.6743 Remote Similarity NPD1383 Phase 3
0.6743 Remote Similarity NPD1382 Phase 2
0.6742 Remote Similarity NPD1270 Approved
0.6734 Remote Similarity NPD2307 Discontinued
0.6719 Remote Similarity NPD9362 Approved
0.6718 Remote Similarity NPD4948 Discontinued
0.6715 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6714 Remote Similarity NPD3394 Approved
0.6714 Remote Similarity NPD3389 Approved
0.6714 Remote Similarity NPD3393 Approved
0.6714 Remote Similarity NPD5490 Discontinued
0.6705 Remote Similarity NPD1427 Clinical (unspecified phase)
0.6701 Remote Similarity NPD1977 Clinical (unspecified phase)
0.6685 Remote Similarity NPD2511 Approved
0.6683 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6683 Remote Similarity NPD4427 Phase 2
0.6683 Remote Similarity NPD4491 Clinical (unspecified phase)
0.6667 Remote Similarity NPD751 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1627 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5640 Discontinued
0.6667 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6652 Remote Similarity NPD5891 Approved
0.6648 Remote Similarity NPD2809 Approved
0.6647 Remote Similarity NPD9207 Approved
0.6647 Remote Similarity NPD9206 Approved
0.6636 Remote Similarity NPD4301 Approved
0.6634 Remote Similarity NPD6137 Clinical (unspecified phase)
0.6634 Remote Similarity NPD6987 Phase 1
0.663 Remote Similarity NPD1630 Approved
0.6629 Remote Similarity NPD569 Clinical (unspecified phase)
0.6605 Remote Similarity NPD8356 Approved
0.6603 Remote Similarity NPD4417 Approved
0.6595 Remote Similarity NPD9398 Clinical (unspecified phase)
0.6589 Remote Similarity NPD8479 Phase 2
0.6584 Remote Similarity NPD7778 Approved
0.6584 Remote Similarity NPD53 Approved
0.6584 Remote Similarity NPD7777 Approved
0.6573 Remote Similarity NPD7878 Phase 2
0.6566 Remote Similarity NPD3321 Discontinued
0.6564 Remote Similarity NPD3569 Discontinued
0.6564 Remote Similarity NPD721 Approved
0.6553 Remote Similarity NPD5901 Discontinued
0.6545 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6542 Remote Similarity NPD6770 Approved
0.6541 Remote Similarity NPD704 Clinical (unspecified phase)
0.6541 Remote Similarity NPD5255 Approved
0.6531 Remote Similarity NPD2814 Clinical (unspecified phase)
0.6528 Remote Similarity NPD8037 Clinical (unspecified phase)
0.6528 Remote Similarity NPD8036 Clinical (unspecified phase)
0.6526 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6526 Remote Similarity NPD8325 Phase 3
0.6526 Remote Similarity NPD8326 Phase 3
0.652 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6509 Remote Similarity NPD5149 Phase 2
0.6509 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6507 Remote Similarity NPD4506 Discontinued
0.6492 Remote Similarity NPD750 Phase 2
0.6486 Remote Similarity NPD2582 Approved
0.6486 Remote Similarity NPD2581 Approved
0.6484 Remote Similarity NPD8430 Approved
0.6484 Remote Similarity NPD7913 Clinical (unspecified phase)
0.6482 Remote Similarity NPD8063 Discontinued
0.6477 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6477 Remote Similarity NPD9076 Clinical (unspecified phase)
0.6473 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6467 Remote Similarity NPD2061 Approved
0.6458 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6449 Remote Similarity NPD4989 Phase 2
0.6449 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6448 Remote Similarity NPD9596 Approved
0.6448 Remote Similarity NPD9595 Approved
0.6443 Remote Similarity NPD1587 Approved
0.6442 Remote Similarity NPD7289 Clinical (unspecified phase)
0.6438 Remote Similarity NPD8289 Discontinued
0.6432 Remote Similarity NPD4334 Discontinued
0.6429 Remote Similarity NPD5583 Clinical (unspecified phase)
0.6425 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6422 Remote Similarity NPD6173 Approved
0.6419 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6415 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5866 Approved
0.641 Remote Similarity NPD5899 Approved
0.641 Remote Similarity NPD5897 Approved
0.641 Remote Similarity NPD5898 Approved
0.6404 Remote Similarity NPD7061 Clinical (unspecified phase)
0.64 Remote Similarity NPD4081 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6642 Approved
0.6392 Remote Similarity NPD1032 Phase 2
0.6392 Remote Similarity NPD6641 Approved
0.639 Remote Similarity NPD7000 Clinical (unspecified phase)
0.639 Remote Similarity NPD6661 Clinical (unspecified phase)
0.639 Remote Similarity NPD6999 Discontinued
0.6389 Remote Similarity NPD7404 Approved
0.6383 Remote Similarity NPD4239 Clinical (unspecified phase)
0.6381 Remote Similarity NPD1367 Phase 2
0.6379 Remote Similarity NPD9100 Approved
0.6373 Remote Similarity NPD6206 Phase 1
0.6373 Remote Similarity NPD158 Discontinued
0.6373 Remote Similarity NPD1229 Phase 2
0.6369 Remote Similarity NPD5020 Approved
0.6368 Remote Similarity NPD3779 Clinical (unspecified phase)
0.6368 Remote Similarity NPD4699 Discontinued
0.6368 Remote Similarity NPD3785 Clinical (unspecified phase)
0.6368 Remote Similarity NPD7470 Discontinued
0.6364 Remote Similarity NPD3082 Discontinued
0.636 Remote Similarity NPD1483 Discontinued
0.6359 Remote Similarity NPD484 Approved
0.6351 Remote Similarity NPD5022 Discontinued
0.635 Remote Similarity NPD4021 Phase 2
0.6349 Remote Similarity NPD6635 Approved
0.6345 Remote Similarity NPD2092 Phase 2
0.6345 Remote Similarity NPD2095 Phase 2
0.6345 Remote Similarity NPD2094 Phase 2
0.6344 Remote Similarity NPD276 Clinical (unspecified phase)
0.6337 Remote Similarity NPD3406 Suspended
0.6337 Remote Similarity NPD5317 Clinical (unspecified phase)
0.6328 Remote Similarity NPD201 Phase 2
0.6328 Remote Similarity NPD200 Phase 2
0.6324 Remote Similarity NPD2290 Phase 3
0.6324 Remote Similarity NPD2289 Phase 3
0.6316 Remote Similarity NPD4905 Approved
0.6316 Remote Similarity NPD4903 Approved
0.6316 Remote Similarity NPD4906 Approved
0.6316 Remote Similarity NPD6323 Clinical (unspecified phase)
0.6313 Remote Similarity NPD9599 Approved
0.6313 Remote Similarity NPD2096 Phase 2
0.6313 Remote Similarity NPD2091 Phase 2
0.631 Remote Similarity NPD4669 Clinical (unspecified phase)
0.631 Remote Similarity NPD4671 Clinical (unspecified phase)
0.631 Remote Similarity NPD4670 Clinical (unspecified phase)
0.63 Remote Similarity NPD8020 Approved

Structure

External Identifiers

PubChem CID   161234
ChEMBL   CHEMBL396943
ZINC  

Physicochemical Properties

Molecular Weight:  256.08
ALogP:  -3.2261
MLogP:  1.9
XLogP:  -0.62
# Rotatable Bonds:  7
Polar Surface Area:  111.1
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  18

Download Data

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Biological Activities  
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