Natural Product: NPC35341

Natural Product ID:  NPC35341
Common Name:   Selaginellin
IUPAC Name:   4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
Synonyms:  
Molecular Formula:   C34H24O5
Standard InCHIKey:  SJSFYXIEVFIZJC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
Canonical SMILES:  OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccc(cc1)O)c1ccc(cc1)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
NPO14158 Selaginella tamariscina Species Selaginellaceae Eukaryota PMID[25559759]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Ki = 3000 nM 24195447
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Ki = 13900 nM 24195447
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 4600 nM 10.6019/CHEMBL1201861
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 15900 nM 10.6019/CHEMBL1201861

  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 NPC35341 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
1.0 High Similarity NPC283508
0.9583 High Similarity NPC12824
0.9496 High Similarity NPC71870
0.9297 High Similarity NPC35630
0.9084 High Similarity NPC24635
0.8615 High Similarity NPC472369
0.8387 Intermediate Similarity NPC299180
0.8361 Intermediate Similarity NPC321589
0.8295 Intermediate Similarity NPC164014
0.8211 Intermediate Similarity NPC322239
0.8162 Intermediate Similarity NPC472370
0.813 Intermediate Similarity NPC228988
0.8016 Intermediate Similarity NPC261973
0.8015 Intermediate Similarity NPC475346
0.8015 Intermediate Similarity NPC475627
0.8015 Intermediate Similarity NPC18982
0.8015 Intermediate Similarity NPC475457
0.8 Intermediate Similarity NPC71094
0.7984 Intermediate Similarity NPC46940
0.7983 Intermediate Similarity NPC135784
0.792 Intermediate Similarity NPC715
0.7903 Intermediate Similarity NPC95716
0.7886 Intermediate Similarity NPC314187
0.7852 Intermediate Similarity NPC86257
0.7829 Intermediate Similarity NPC93071
0.7823 Intermediate Similarity NPC44732
0.7812 Intermediate Similarity NPC477136
0.7805 Intermediate Similarity NPC262365
0.7805 Intermediate Similarity NPC11554
0.7795 Intermediate Similarity NPC35797
0.7795 Intermediate Similarity NPC192948
0.7778 Intermediate Similarity NPC96024
0.777 Intermediate Similarity NPC283088
0.7769 Intermediate Similarity NPC103916
0.7762 Intermediate Similarity NPC19631
0.7762 Intermediate Similarity NPC239136
0.7761 Intermediate Similarity NPC71610
0.776 Intermediate Similarity NPC308689
0.7744 Intermediate Similarity NPC474532
0.7737 Intermediate Similarity NPC72669
0.7737 Intermediate Similarity NPC474517
0.7737 Intermediate Similarity NPC93015
0.7734 Intermediate Similarity NPC219112
0.7734 Intermediate Similarity NPC38893
0.7734 Intermediate Similarity NPC477137
0.7734 Intermediate Similarity NPC308311
0.7731 Intermediate Similarity NPC130193
0.7727 Intermediate Similarity NPC174977
0.7727 Intermediate Similarity NPC176208
0.7717 Intermediate Similarity NPC285350
0.7717 Intermediate Similarity NPC195922
0.7717 Intermediate Similarity NPC268160
0.7714 Intermediate Similarity NPC249817
0.7698 Intermediate Similarity NPC287604
0.7698 Intermediate Similarity NPC11266
0.7698 Intermediate Similarity NPC472262
0.7698 Intermediate Similarity NPC161964
0.7692 Intermediate Similarity NPC151197
0.7692 Intermediate Similarity NPC126002
0.7692 Intermediate Similarity NPC182240
0.7686 Intermediate Similarity NPC168829
0.768 Intermediate Similarity NPC296683
0.7674 Intermediate Similarity NPC172219
0.7674 Intermediate Similarity NPC304510
0.7669 Intermediate Similarity NPC471187
0.7664 Intermediate Similarity NPC27659
0.766 Intermediate Similarity NPC475482
0.766 Intermediate Similarity NPC216940
0.766 Intermediate Similarity NPC22676
0.766 Intermediate Similarity NPC62272
0.766 Intermediate Similarity NPC198621
0.7656 Intermediate Similarity NPC147179
0.7652 Intermediate Similarity NPC154696
0.7652 Intermediate Similarity NPC251259
0.7647 Intermediate Similarity NPC201967
0.7647 Intermediate Similarity NPC48248
0.7647 Intermediate Similarity NPC471064
0.7643 Intermediate Similarity NPC477874
0.7643 Intermediate Similarity NPC173569
0.7642 Intermediate Similarity NPC271274
0.7639 Intermediate Similarity NPC469520
0.7634 Intermediate Similarity NPC473136
0.7626 Intermediate Similarity NPC52407
0.7626 Intermediate Similarity NPC225051
0.7623 Intermediate Similarity NPC288411
0.7619 Intermediate Similarity NPC470355
0.7619 Intermediate Similarity NPC290194
0.7615 Intermediate Similarity NPC471671
0.7612 Intermediate Similarity NPC181334
0.7612 Intermediate Similarity NPC265413
0.7612 Intermediate Similarity NPC10154
0.7609 Intermediate Similarity NPC244699
0.7609 Intermediate Similarity NPC471851
0.7606 Intermediate Similarity NPC116742
0.7606 Intermediate Similarity NPC139243
0.7606 Intermediate Similarity NPC182249
0.7603 Intermediate Similarity NPC7686
0.7603 Intermediate Similarity NPC40258
0.7603 Intermediate Similarity NPC91461
0.76 Intermediate Similarity NPC88141
0.76 Intermediate Similarity NPC58865
0.7597 Intermediate Similarity NPC92
0.7597 Intermediate Similarity NPC308828
0.7597 Intermediate Similarity NPC471668
0.7597 Intermediate Similarity NPC469663
0.7594 Intermediate Similarity NPC255026
0.7594 Intermediate Similarity NPC91478
0.7591 Intermediate Similarity NPC276238
0.7591 Intermediate Similarity NPC470747
0.7586 Intermediate Similarity NPC296752
0.7586 Intermediate Similarity NPC478164
0.7583 Intermediate Similarity NPC216468
0.7583 Intermediate Similarity NPC78119
0.7583 Intermediate Similarity NPC51333
0.7583 Intermediate Similarity NPC132078
0.7578 Intermediate Similarity NPC12656
0.7578 Intermediate Similarity NPC473137
0.7576 Intermediate Similarity NPC259703
0.7576 Intermediate Similarity NPC32322
0.7576 Intermediate Similarity NPC131868
0.7574 Intermediate Similarity NPC428300
0.7571 Intermediate Similarity NPC50924
0.7571 Intermediate Similarity NPC202225
0.7561 Intermediate Similarity NPC138942
0.7559 Intermediate Similarity NPC250323
0.7559 Intermediate Similarity NPC286222
0.7557 Intermediate Similarity NPC469644
0.7552 Intermediate Similarity NPC470617
0.7552 Intermediate Similarity NPC470616
0.7552 Intermediate Similarity NPC473591
0.7552 Intermediate Similarity NPC155192
0.7552 Intermediate Similarity NPC271494
0.7551 Intermediate Similarity NPC314437
0.7541 Intermediate Similarity NPC68269
0.754 Intermediate Similarity NPC132720
0.754 Intermediate Similarity NPC183700
0.754 Intermediate Similarity NPC133308
0.7537 Intermediate Similarity NPC198014
0.7536 Intermediate Similarity NPC199253
0.7536 Intermediate Similarity NPC136588
0.7535 Intermediate Similarity NPC71465
0.7535 Intermediate Similarity NPC472646
0.7535 Intermediate Similarity NPC245923
0.7534 Intermediate Similarity NPC477913
0.7521 Intermediate Similarity NPC213730
0.7519 Intermediate Similarity NPC120545
0.7519 Intermediate Similarity NPC23402
0.7519 Intermediate Similarity NPC31936
0.7518 Intermediate Similarity NPC43353
0.7518 Intermediate Similarity NPC37410
0.7517 Intermediate Similarity NPC477221
0.7517 Intermediate Similarity NPC85310
0.7517 Intermediate Similarity NPC477209
0.75 Intermediate Similarity NPC69006
0.75 Intermediate Similarity NPC70843
0.75 Intermediate Similarity NPC78307
0.75 Intermediate Similarity NPC254492
0.75 Intermediate Similarity NPC29989
0.75 Intermediate Similarity NPC471930
0.75 Intermediate Similarity NPC27518
0.75 Intermediate Similarity NPC145659
0.75 Intermediate Similarity NPC471935
0.75 Intermediate Similarity NPC471929
0.75 Intermediate Similarity NPC304110
0.75 Intermediate Similarity NPC53896
0.75 Intermediate Similarity NPC95178
0.75 Intermediate Similarity NPC9292
0.75 Intermediate Similarity NPC314048
0.75 Intermediate Similarity NPC225243
0.75 Intermediate Similarity NPC69332
0.75 Intermediate Similarity NPC472801
0.7483 Intermediate Similarity NPC478160
0.7481 Intermediate Similarity NPC469609
0.7481 Intermediate Similarity NPC199273
0.7481 Intermediate Similarity NPC48342
0.7481 Intermediate Similarity NPC154030
0.7481 Intermediate Similarity NPC474766
0.7481 Intermediate Similarity NPC164649
0.748 Intermediate Similarity NPC176279
0.748 Intermediate Similarity NPC297657
0.748 Intermediate Similarity NPC323810
0.748 Intermediate Similarity NPC151537
0.748 Intermediate Similarity NPC260323
0.748 Intermediate Similarity NPC177576
0.7466 Intermediate Similarity NPC451542
0.7466 Intermediate Similarity NPC295712
0.7466 Intermediate Similarity NPC474203
0.7466 Intermediate Similarity NPC313047
0.7465 Intermediate Similarity NPC133463
0.7465 Intermediate Similarity NPC206525
0.7465 Intermediate Similarity NPC475549
0.7465 Intermediate Similarity NPC472648
0.7465 Intermediate Similarity NPC155211
0.7465 Intermediate Similarity NPC472649
0.7465 Intermediate Similarity NPC472647
0.7465 Intermediate Similarity NPC191462
0.7465 Intermediate Similarity NPC474813
0.7465 Intermediate Similarity NPC170328
0.7464 Intermediate Similarity NPC34414
0.7464 Intermediate Similarity NPC146647

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC35341 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
0.792 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD2342 Discontinued
0.766 Intermediate Similarity NPD5406 Approved
0.766 Intermediate Similarity NPD5408 Approved
0.766 Intermediate Similarity NPD5405 Approved
0.766 Intermediate Similarity NPD5404 Approved
0.75 Intermediate Similarity NPD2286 Discontinued
0.7481 Intermediate Similarity NPD3091 Approved
0.7448 Intermediate Similarity NPD8166 Discontinued
0.7448 Intermediate Similarity NPD7003 Approved
0.7438 Intermediate Similarity NPD3020 Approved
0.7415 Intermediate Similarity NPD7390 Discontinued
0.7368 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD4059 Approved
0.7368 Intermediate Similarity NPD3019 Approved
0.7368 Intermediate Similarity NPD2932 Approved
0.7333 Intermediate Similarity NPD2859 Approved
0.7333 Intermediate Similarity NPD2860 Approved
0.7287 Intermediate Similarity NPD7635 Approved
0.7259 Intermediate Similarity NPD3092 Approved
0.725 Intermediate Similarity NPD2933 Approved
0.725 Intermediate Similarity NPD2934 Approved
0.7248 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD3095 Discontinued
0.7174 Intermediate Similarity NPD3094 Phase 2
0.7174 Intermediate Similarity NPD1470 Approved
0.7132 Intermediate Similarity NPD1201 Approved
0.712 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD4626 Approved
0.7071 Intermediate Similarity NPD5736 Approved
0.7054 Intermediate Similarity NPD3021 Approved
0.7054 Intermediate Similarity NPD3022 Approved
0.7042 Intermediate Similarity NPD3764 Approved
0.7037 Intermediate Similarity NPD1651 Approved
0.7037 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.6986 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6986 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6972 Remote Similarity NPD7008 Discontinued
0.6967 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6948 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6948 Remote Similarity NPD7458 Discontinued
0.6934 Remote Similarity NPD3026 Approved
0.6934 Remote Similarity NPD3023 Approved
0.6923 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6917 Remote Similarity NPD5951 Approved
0.6912 Remote Similarity NPD4093 Discontinued
0.6912 Remote Similarity NPD3025 Approved
0.6912 Remote Similarity NPD5691 Approved
0.6912 Remote Similarity NPD3024 Approved
0.6906 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6879 Remote Similarity NPD4624 Approved
0.6875 Remote Similarity NPD6663 Approved
0.6857 Remote Similarity NPD1283 Approved
0.6832 Remote Similarity NPD6959 Discontinued
0.6828 Remote Similarity NPD4060 Phase 1
0.6815 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6809 Remote Similarity NPD1164 Approved
0.6809 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6792 Remote Similarity NPD7768 Phase 2
0.6783 Remote Similarity NPD4908 Phase 1
0.6774 Remote Similarity NPD844 Approved
0.6774 Remote Similarity NPD1809 Phase 2
0.6753 Remote Similarity NPD6273 Approved
0.6748 Remote Similarity NPD845 Approved
0.6733 Remote Similarity NPD7037 Approved
0.672 Remote Similarity NPD288 Approved
0.6712 Remote Similarity NPD4140 Approved
0.6707 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6691 Remote Similarity NPD405 Clinical (unspecified phase)
0.669 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6689 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6686 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6667 Remote Similarity NPD497 Approved
0.6667 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4750 Phase 3
0.6645 Remote Similarity NPD3750 Approved
0.6644 Remote Similarity NPD7743 Approved
0.6644 Remote Similarity NPD7742 Approved
0.6643 Remote Similarity NPD1281 Approved
0.6622 Remote Similarity NPD6353 Approved
0.6621 Remote Similarity NPD5156 Approved
0.6621 Remote Similarity NPD5155 Approved
0.6621 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6621 Remote Similarity NPD4625 Phase 3
0.6619 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6617 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6601 Remote Similarity NPD8131 Suspended
0.6601 Remote Similarity NPD7910 Clinical (unspecified phase)
0.6599 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6599 Remote Similarity NPD2979 Phase 3
0.6599 Remote Similarity NPD3620 Phase 2
0.6596 Remote Similarity NPD4878 Approved
0.6596 Remote Similarity NPD3972 Approved
0.6593 Remote Similarity NPD496 Approved
0.6593 Remote Similarity NPD2229 Approved
0.6593 Remote Similarity NPD498 Approved
0.6593 Remote Similarity NPD2234 Approved
0.6593 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6593 Remote Similarity NPD2228 Approved
0.6593 Remote Similarity NPD495 Approved
0.6588 Remote Similarity NPD8313 Approved
0.6588 Remote Similarity NPD8312 Approved
0.6562 Remote Similarity NPD3028 Approved
0.6562 Remote Similarity NPD1242 Phase 1
0.6562 Remote Similarity NPD8455 Phase 2
0.6556 Remote Similarity NPD7266 Discontinued
0.6552 Remote Similarity NPD3594 Approved
0.6552 Remote Similarity NPD2605 Approved
0.6552 Remote Similarity NPD3595 Approved
0.6552 Remote Similarity NPD2606 Approved
0.6549 Remote Similarity NPD6582 Phase 2
0.6549 Remote Similarity NPD6583 Phase 3
0.6541 Remote Similarity NPD5451 Approved
0.6538 Remote Similarity NPD1237 Approved
0.6536 Remote Similarity NPD4628 Phase 3
0.6528 Remote Similarity NPD6584 Phase 3
0.6522 Remote Similarity NPD7610 Discontinued
0.6522 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6519 Remote Similarity NPD5535 Approved
0.6516 Remote Similarity NPD7041 Phase 2
0.6516 Remote Similarity NPD7040 Clinical (unspecified phase)
0.6512 Remote Similarity NPD940 Approved
0.6512 Remote Similarity NPD846 Approved
0.651 Remote Similarity NPD4097 Suspended
0.6503 Remote Similarity NPD1876 Approved
0.65 Remote Similarity NPD4589 Approved
0.65 Remote Similarity NPD6516 Phase 2
0.65 Remote Similarity NPD5846 Approved
0.65 Remote Similarity NPD1751 Approved
0.65 Remote Similarity NPD111 Approved
0.649 Remote Similarity NPD2935 Discontinued
0.6488 Remote Similarity NPD5844 Phase 1
0.6483 Remote Similarity NPD4208 Discontinued
0.6478 Remote Similarity NPD7028 Phase 2
0.6478 Remote Similarity NPD4380 Phase 2
0.6475 Remote Similarity NPD5303 Approved
0.6475 Remote Similarity NPD5304 Approved
0.6471 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6467 Remote Similarity NPD7718 Clinical (unspecified phase)
0.6458 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6458 Remote Similarity NPD4103 Phase 2
0.6452 Remote Similarity NPD3300 Phase 2
0.6447 Remote Similarity NPD2346 Discontinued
0.6443 Remote Similarity NPD5735 Approved
0.6434 Remote Similarity NPD1669 Approved
0.6434 Remote Similarity NPD5327 Phase 3
0.6434 Remote Similarity NPD289 Clinical (unspecified phase)
0.6434 Remote Similarity NPD4659 Approved
0.6433 Remote Similarity NPD4319 Phase 2
0.6429 Remote Similarity NPD3400 Discontinued
0.6429 Remote Similarity NPD7177 Discontinued
0.6424 Remote Similarity NPD2799 Discontinued
0.6424 Remote Similarity NPD1510 Phase 2
0.6419 Remote Similarity NPD6405 Approved
0.6419 Remote Similarity NPD6407 Approved
0.6418 Remote Similarity NPD1792 Phase 2
0.6408 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6408 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6408 Remote Similarity NPD1611 Approved
0.6408 Remote Similarity NPD1610 Phase 2
0.6403 Remote Similarity NPD5536 Phase 2
0.64 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6397 Remote Similarity NPD7843 Approved
0.6395 Remote Similarity NPD6966 Discovery
0.6389 Remote Similarity NPD8651 Approved
0.6386 Remote Similarity NPD6232 Discontinued
0.6383 Remote Similarity NPD5126 Approved
0.6383 Remote Similarity NPD7725 Approved
0.6383 Remote Similarity NPD5125 Phase 3
0.6383 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6382 Remote Similarity NPD2438 Suspended
0.6382 Remote Similarity NPD2531 Phase 2
0.6377 Remote Similarity NPD4198 Discontinued
0.6377 Remote Similarity NPD7157 Approved
0.637 Remote Similarity NPD3637 Approved
0.637 Remote Similarity NPD2861 Phase 2
0.637 Remote Similarity NPD3636 Approved
0.637 Remote Similarity NPD3635 Approved
0.6369 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6369 Remote Similarity NPD7473 Discontinued
0.6369 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3638 Discontinued
0.6358 Remote Similarity NPD7819 Suspended
0.6358 Remote Similarity NPD7097 Phase 1
0.6357 Remote Similarity NPD7741 Discontinued
0.6351 Remote Similarity NPD7294 Phase 1
0.6351 Remote Similarity NPD6798 Discontinued
0.635 Remote Similarity NPD5283 Phase 1
0.635 Remote Similarity NPD1241 Discontinued
0.6346 Remote Similarity NPD3845 Phase 1
0.6343 Remote Similarity NPD2684 Approved
0.6343 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6341 Remote Similarity NPD3749 Approved
0.634 Remote Similarity NPD2344 Approved
0.6338 Remote Similarity NPD3847 Discontinued
0.6335 Remote Similarity NPD7411 Suspended
0.6319 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6316 Remote Similarity NPD968 Approved
0.6316 Remote Similarity NPD3748 Approved

Structure

External Identifiers

PubChem CID   16664188
ChEMBL   CHEMBL3394769
ZINC  

Physicochemical Properties

Molecular Weight:  512.16
ALogP:  -0.7042
MLogP:  4.65
XLogP:  7.348
# Rotatable Bonds:  8
Polar Surface Area:  97.99
# H-Bond Aceptor:  2
# H-Bond Donor:  4
# Rings:  5
# Heavy Atoms:  39

Download Data

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Structure MOL file  
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Biological Activities  
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