Natural Product: NPC477039

Natural Product ID:  NPC477039
Common Name:   n.a.
IUPAC Name:   [(2S)-5-(furan-3-yl)-2-[2-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]pentyl] hydrogen sulfate
Synonyms:  
Molecular Formula:   C25H40O5S.C3H9N3
Standard InCHIKey:  XONTXHTUOFUFOL-STUMESSYSA-N
Standard InCHI:  InChI=1S/C25H40O5S.C3H9N3/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21;1-6(2)3(4)5/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28);1-2H3,(H3,4,5)/t19-,20+,25+;/m1./s1
Canonical SMILES:  CN(C(=N)N)C.C[C@@H]1CCC2=C([C@@]1(C)CC[C@@H](COS(=O)(=O)O)CCCc1cocc1)CCCC2(C)C
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
NPO32617 dysidea sp. Species Dysideidae Eukaryota at 10–20 m depth from Chuuk Atoll, Federated States of Micronesia PMID[18824352]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 33800 nM 18824352
NPT20 Organism Candida albicans Candida albicans IC50 = 185500 nM 18824352
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 50 ug/ml 18824352
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 6.25 ug/ml 18824352
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 50 ug/ml 18824352
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 12.5 ug/ml 18824352
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium MIC > 100 ug/ml 18824352
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 18824352

  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 NPC477039 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
0.9835 High Similarity NPC477123
0.9835 High Similarity NPC477966
0.9672 High Similarity NPC477040
0.9667 High Similarity NPC477038
0.9667 High Similarity NPC477965
0.9516 High Similarity NPC476925
0.95 High Similarity NPC317217
0.9355 High Similarity NPC327527
0.9355 High Similarity NPC476917
0.912 High Similarity NPC83178
0.904 High Similarity NPC23086
0.9024 High Similarity NPC477967
0.8898 High Similarity NPC112706
0.8898 High Similarity NPC207294
0.881 High Similarity NPC179354
0.88 High Similarity NPC16922
0.876 High Similarity NPC150895
0.874 High Similarity NPC46536
0.874 High Similarity NPC138139
0.8699 High Similarity NPC243704
0.8692 High Similarity NPC298190
0.8692 High Similarity NPC61788
0.8692 High Similarity NPC89133
0.8594 High Similarity NPC74612
0.8571 High Similarity NPC92941
0.8561 High Similarity NPC218838
0.8561 High Similarity NPC470740
0.8561 High Similarity NPC471006
0.8468 Intermediate Similarity NPC212918
0.8462 Intermediate Similarity NPC26532
0.8444 Intermediate Similarity NPC470742
0.8433 Intermediate Similarity NPC158525
0.8433 Intermediate Similarity NPC476947
0.8425 Intermediate Similarity NPC36255
0.8397 Intermediate Similarity NPC59502
0.8385 Intermediate Similarity NPC246392
0.8385 Intermediate Similarity NPC290955
0.8382 Intermediate Similarity NPC220094
0.8382 Intermediate Similarity NPC236532
0.8372 Intermediate Similarity NPC303010
0.8372 Intermediate Similarity NPC473885
0.8372 Intermediate Similarity NPC471074
0.8372 Intermediate Similarity NPC230979
0.837 Intermediate Similarity NPC146872
0.8359 Intermediate Similarity NPC272899
0.8321 Intermediate Similarity NPC90953
0.832 Intermediate Similarity NPC144745
0.832 Intermediate Similarity NPC208906
0.8309 Intermediate Similarity NPC310830
0.8295 Intermediate Similarity NPC130275
0.8295 Intermediate Similarity NPC243269
0.8295 Intermediate Similarity NPC83115
0.8261 Intermediate Similarity NPC67003
0.8261 Intermediate Similarity NPC56197
0.8258 Intermediate Similarity NPC120836
0.8258 Intermediate Similarity NPC223063
0.8258 Intermediate Similarity NPC208389
0.8254 Intermediate Similarity NPC87466
0.8235 Intermediate Similarity NPC46896
0.8209 Intermediate Similarity NPC471817
0.8203 Intermediate Similarity NPC97566
0.8182 Intermediate Similarity NPC279877
0.8143 Intermediate Similarity NPC121158
0.8129 Intermediate Similarity NPC90296
0.812 Intermediate Similarity NPC198904
0.8116 Intermediate Similarity NPC476943
0.8099 Intermediate Similarity NPC185456
0.8085 Intermediate Similarity NPC476946
0.8085 Intermediate Similarity NPC470741
0.8074 Intermediate Similarity NPC471995
0.8074 Intermediate Similarity NPC473982
0.8071 Intermediate Similarity NPC205765
0.8058 Intermediate Similarity NPC202260
0.8047 Intermediate Similarity NPC473969
0.8045 Intermediate Similarity NPC329707
0.8043 Intermediate Similarity NPC307401
0.8043 Intermediate Similarity NPC42400
0.8031 Intermediate Similarity NPC312525
0.8031 Intermediate Similarity NPC217180
0.8028 Intermediate Similarity NPC142113
0.8028 Intermediate Similarity NPC238843
0.8028 Intermediate Similarity NPC199044
0.8016 Intermediate Similarity NPC28054
0.8015 Intermediate Similarity NPC118853
0.8015 Intermediate Similarity NPC65735
0.8015 Intermediate Similarity NPC188377
0.8014 Intermediate Similarity NPC52412
0.8014 Intermediate Similarity NPC473152
0.8 Intermediate Similarity NPC148374
0.7986 Intermediate Similarity NPC471174
0.7986 Intermediate Similarity NPC302987
0.7972 Intermediate Similarity NPC5676
0.797 Intermediate Similarity NPC95567
0.797 Intermediate Similarity NPC319140
0.797 Intermediate Similarity NPC476016
0.7958 Intermediate Similarity NPC267632
0.7958 Intermediate Similarity NPC243577
0.7955 Intermediate Similarity NPC75557
0.7955 Intermediate Similarity NPC71274
0.7917 Intermediate Similarity NPC470999
0.7917 Intermediate Similarity NPC346
0.7917 Intermediate Similarity NPC471292
0.7914 Intermediate Similarity NPC215109
0.7914 Intermediate Similarity NPC170604
0.791 Intermediate Similarity NPC474438
0.791 Intermediate Similarity NPC474279
0.7902 Intermediate Similarity NPC476944
0.7902 Intermediate Similarity NPC251865
0.7895 Intermediate Similarity NPC474260
0.7895 Intermediate Similarity NPC81912
0.7895 Intermediate Similarity NPC329922
0.7895 Intermediate Similarity NPC329694
0.7891 Intermediate Similarity NPC131801
0.7887 Intermediate Similarity NPC263337
0.7886 Intermediate Similarity NPC471521
0.7886 Intermediate Similarity NPC473356
0.7879 Intermediate Similarity NPC178382
0.7877 Intermediate Similarity NPC470998
0.7877 Intermediate Similarity NPC234494
0.7874 Intermediate Similarity NPC205523
0.7863 Intermediate Similarity NPC471549
0.7863 Intermediate Similarity NPC473379
0.7862 Intermediate Similarity NPC250228
0.7862 Intermediate Similarity NPC216755
0.7862 Intermediate Similarity NPC255414
0.7857 Intermediate Similarity NPC472376
0.784 Intermediate Similarity NPC105249
0.784 Intermediate Similarity NPC277525
0.7836 Intermediate Similarity NPC474830
0.7832 Intermediate Similarity NPC223415
0.7826 Intermediate Similarity NPC471998
0.7823 Intermediate Similarity NPC177331
0.7823 Intermediate Similarity NPC196846
0.7823 Intermediate Similarity NPC470997
0.782 Intermediate Similarity NPC300098
0.782 Intermediate Similarity NPC290193
0.782 Intermediate Similarity NPC474829
0.7812 Intermediate Similarity NPC45536
0.7808 Intermediate Similarity NPC476942
0.7808 Intermediate Similarity NPC476941
0.7808 Intermediate Similarity NPC471007
0.7803 Intermediate Similarity NPC476351
0.7794 Intermediate Similarity NPC21460
0.7778 Intermediate Similarity NPC1811
0.7778 Intermediate Similarity NPC26157
0.777 Intermediate Similarity NPC272590
0.7769 Intermediate Similarity NPC137710
0.7755 Intermediate Similarity NPC472654
0.7755 Intermediate Similarity NPC125182
0.7755 Intermediate Similarity NPC69647
0.7755 Intermediate Similarity NPC471001
0.7754 Intermediate Similarity NPC474407
0.7754 Intermediate Similarity NPC474426
0.7754 Intermediate Similarity NPC293253
0.7754 Intermediate Similarity NPC474425
0.774 Intermediate Similarity NPC476937
0.774 Intermediate Similarity NPC10088
0.774 Intermediate Similarity NPC470941
0.774 Intermediate Similarity NPC71821
0.774 Intermediate Similarity NPC476938
0.773 Intermediate Similarity NPC471996
0.7727 Intermediate Similarity NPC283284
0.7727 Intermediate Similarity NPC289911
0.7724 Intermediate Similarity NPC34056
0.7724 Intermediate Similarity NPC56731
0.7718 Intermediate Similarity NPC470996
0.7718 Intermediate Similarity NPC33938
0.7718 Intermediate Similarity NPC469503
0.7718 Intermediate Similarity NPC44577
0.7718 Intermediate Similarity NPC246164
0.7708 Intermediate Similarity NPC80635
0.7703 Intermediate Similarity NPC469335
0.7703 Intermediate Similarity NPC159927
0.7703 Intermediate Similarity NPC46551
0.7703 Intermediate Similarity NPC212257
0.7692 Intermediate Similarity NPC20500
0.7687 Intermediate Similarity NPC471559
0.7687 Intermediate Similarity NPC93666
0.7676 Intermediate Similarity NPC474722
0.7671 Intermediate Similarity NPC262198
0.7671 Intermediate Similarity NPC276676
0.7669 Intermediate Similarity NPC475818
0.7667 Intermediate Similarity NPC178932
0.7667 Intermediate Similarity NPC30222
0.7667 Intermediate Similarity NPC471863
0.766 Intermediate Similarity NPC186626
0.766 Intermediate Similarity NPC310043
0.766 Intermediate Similarity NPC4764
0.7652 Intermediate Similarity NPC1848
0.7652 Intermediate Similarity NPC474136
0.7652 Intermediate Similarity NPC79557
0.7651 Intermediate Similarity NPC471000
0.7651 Intermediate Similarity NPC291150
0.7651 Intermediate Similarity NPC116717
0.7635 Intermediate Similarity NPC470790
0.7635 Intermediate Similarity NPC470791
0.7635 Intermediate Similarity NPC195325
0.7622 Intermediate Similarity NPC473983
0.7622 Intermediate Similarity NPC201370
0.7619 Intermediate Similarity NPC221809

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477039 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
0.75 Intermediate Similarity NPD5760 Phase 2
0.75 Intermediate Similarity NPD5761 Phase 2
0.731 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD1241 Discontinued
0.7039 Intermediate Similarity NPD6273 Approved
0.7029 Intermediate Similarity NPD3972 Approved
0.6959 Remote Similarity NPD1471 Phase 3
0.6934 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4628 Phase 3
0.6929 Remote Similarity NPD1876 Approved
0.6899 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6853 Remote Similarity NPD6832 Phase 2
0.6828 Remote Similarity NPD8032 Phase 2
0.6826 Remote Similarity NPD6765 Approved
0.6826 Remote Similarity NPD6764 Approved
0.6824 Remote Similarity NPD2799 Discontinued
0.677 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6733 Remote Similarity NPD2344 Approved
0.6725 Remote Similarity NPD8434 Phase 2
0.6714 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6713 Remote Similarity NPD2798 Approved
0.6711 Remote Similarity NPD7003 Approved
0.6711 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6643 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1049 Clinical (unspecified phase)
0.6643 Remote Similarity NPD3023 Approved
0.6643 Remote Similarity NPD3026 Approved
0.6623 Remote Similarity NPD2346 Discontinued
0.6622 Remote Similarity NPD6355 Discontinued
0.662 Remote Similarity NPD5327 Phase 3
0.6619 Remote Similarity NPD5585 Approved
0.6582 Remote Similarity NPD7458 Discontinued
0.6582 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6575 Remote Similarity NPD5952 Clinical (unspecified phase)
0.657 Remote Similarity NPD6785 Approved
0.657 Remote Similarity NPD6784 Approved
0.6569 Remote Similarity NPD7157 Approved
0.6567 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6561 Remote Similarity NPD920 Approved
0.6558 Remote Similarity NPD2309 Approved
0.6556 Remote Similarity NPD2531 Phase 2
0.6554 Remote Similarity NPD2979 Phase 3
0.6554 Remote Similarity NPD4307 Phase 2
0.6536 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6531 Remote Similarity NPD2313 Discontinued
0.6528 Remote Similarity NPD2797 Approved
0.6516 Remote Similarity NPD643 Clinical (unspecified phase)
0.65 Remote Similarity NPD3025 Approved
0.65 Remote Similarity NPD3024 Approved
0.65 Remote Similarity NPD1651 Approved
0.6494 Remote Similarity NPD4110 Phase 3
0.6494 Remote Similarity NPD4109 Clinical (unspecified phase)
0.649 Remote Similarity NPD4308 Phase 3
0.649 Remote Similarity NPD3748 Approved
0.6479 Remote Similarity NPD1281 Approved
0.6458 Remote Similarity NPD8651 Approved
0.6458 Remote Similarity NPD1283 Approved
0.6456 Remote Similarity NPD3873 Phase 3
0.6456 Remote Similarity NPD3869 Phase 3
0.6454 Remote Similarity NPD17 Approved
0.6447 Remote Similarity NPD2796 Approved
0.6447 Remote Similarity NPD1551 Phase 2
0.6443 Remote Similarity NPD3140 Approved
0.6443 Remote Similarity NPD4140 Approved
0.6443 Remote Similarity NPD3142 Approved
0.6438 Remote Similarity NPD6599 Discontinued
0.6438 Remote Similarity NPD7028 Phase 2
0.6434 Remote Similarity NPD9717 Approved
0.6434 Remote Similarity NPD1608 Approved
0.6433 Remote Similarity NPD642 Clinical (unspecified phase)
0.642 Remote Similarity NPD7819 Suspended
0.6419 Remote Similarity NPD3268 Approved
0.6418 Remote Similarity NPD2182 Approved
0.6418 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6414 Remote Similarity NPD3266 Approved
0.6414 Remote Similarity NPD3267 Approved
0.64 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6397 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6389 Remote Similarity NPD4359 Approved
0.6387 Remote Similarity NPD3750 Approved
0.6387 Remote Similarity NPD8166 Discontinued
0.6386 Remote Similarity NPD8127 Discontinued
0.6383 Remote Similarity NPD5691 Approved
0.6376 Remote Similarity NPD4062 Phase 3
0.637 Remote Similarity NPD1019 Discontinued
0.6358 Remote Similarity NPD6279 Approved
0.6358 Remote Similarity NPD6280 Approved
0.634 Remote Similarity NPD4477 Approved
0.634 Remote Similarity NPD6099 Approved
0.634 Remote Similarity NPD6100 Approved
0.634 Remote Similarity NPD2438 Suspended
0.634 Remote Similarity NPD2935 Discontinued
0.634 Remote Similarity NPD4476 Approved
0.6338 Remote Similarity NPD1778 Approved
0.6329 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6323 Remote Similarity NPD1243 Approved
0.6323 Remote Similarity NPD2800 Approved
0.6309 Remote Similarity NPD3764 Approved
0.6306 Remote Similarity NPD7440 Discontinued
0.6301 Remote Similarity NPD1203 Approved
0.6299 Remote Similarity NPD6800 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6005 Phase 3
0.6299 Remote Similarity NPD6004 Phase 3
0.6299 Remote Similarity NPD6002 Phase 3
0.6294 Remote Similarity NPD3496 Discontinued
0.6294 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6291 Remote Similarity NPD5735 Approved
0.628 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6273 Remote Similarity NPD3226 Approved
0.6269 Remote Similarity NPD3134 Approved
0.6265 Remote Similarity NPD919 Approved
0.625 Remote Similarity NPD6353 Approved
0.6243 Remote Similarity NPD6559 Discontinued
0.6242 Remote Similarity NPD7095 Approved
0.6242 Remote Similarity NPD3887 Approved
0.6242 Remote Similarity NPD7768 Phase 2
0.6232 Remote Similarity NPD7843 Approved
0.6228 Remote Similarity NPD5494 Approved
0.6226 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6224 Remote Similarity NPD2932 Approved
0.6224 Remote Similarity NPD4626 Approved
0.622 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6216 Remote Similarity NPD9494 Approved
0.6203 Remote Similarity NPD7236 Approved
0.62 Remote Similarity NPD411 Approved
0.62 Remote Similarity NPD6410 Clinical (unspecified phase)
0.62 Remote Similarity NPD6798 Discontinued
0.62 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6197 Remote Similarity NPD1894 Discontinued
0.6196 Remote Similarity NPD6873 Phase 2
0.6194 Remote Similarity NPD5763 Approved
0.6194 Remote Similarity NPD5762 Approved
0.619 Remote Similarity NPD6362 Approved
0.619 Remote Similarity NPD1247 Approved
0.6184 Remote Similarity NPD4618 Approved
0.6184 Remote Similarity NPD4622 Approved
0.6184 Remote Similarity NPD1933 Approved
0.6176 Remote Similarity NPD2684 Approved
0.6174 Remote Similarity NPD2614 Approved
0.6173 Remote Similarity NPD2651 Approved
0.6173 Remote Similarity NPD2649 Approved
0.6164 Remote Similarity NPD6799 Approved
0.6159 Remote Similarity NPD6663 Approved
0.6159 Remote Similarity NPD4870 Approved
0.6159 Remote Similarity NPD7577 Discontinued
0.6154 Remote Similarity NPD1549 Phase 2
0.6154 Remote Similarity NPD6808 Phase 2
0.6154 Remote Similarity NPD4534 Discontinued
0.6149 Remote Similarity NPD5647 Approved
0.6149 Remote Similarity NPD8012 Clinical (unspecified phase)
0.6149 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6145 Remote Similarity NPD4947 Clinical (unspecified phase)
0.6144 Remote Similarity NPD6653 Approved
0.6143 Remote Similarity NPD5951 Approved
0.6138 Remote Similarity NPD6287 Discontinued
0.6133 Remote Similarity NPD7008 Discontinued
0.6125 Remote Similarity NPD2532 Approved
0.6125 Remote Similarity NPD2533 Approved
0.6125 Remote Similarity NPD4661 Approved
0.6125 Remote Similarity NPD2534 Approved
0.6125 Remote Similarity NPD4662 Approved
0.6122 Remote Similarity NPD6696 Suspended
0.6119 Remote Similarity NPD164 Approved
0.6118 Remote Similarity NPD4060 Phase 1
0.6115 Remote Similarity NPD5535 Approved
0.6111 Remote Similarity NPD3019 Approved
0.6108 Remote Similarity NPD3749 Approved
0.6108 Remote Similarity NPD7075 Discontinued
0.6107 Remote Similarity NPD5736 Approved
0.6104 Remote Similarity NPD5689 Approved
0.6104 Remote Similarity NPD5688 Approved
0.6103 Remote Similarity NPD1358 Approved
0.6099 Remote Similarity NPD6387 Discontinued
0.6098 Remote Similarity NPD7411 Suspended
0.6098 Remote Similarity NPD6677 Suspended
0.6093 Remote Similarity NPD1296 Phase 2
0.609 Remote Similarity NPD1552 Clinical (unspecified phase)
0.609 Remote Similarity NPD2353 Approved
0.609 Remote Similarity NPD2355 Clinical (unspecified phase)
0.609 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5049 Phase 3
0.6084 Remote Similarity NPD2296 Approved
0.6084 Remote Similarity NPD9545 Approved
0.6082 Remote Similarity NPD4575 Clinical (unspecified phase)
0.6078 Remote Similarity NPD447 Suspended
0.6078 Remote Similarity NPD3657 Discovery
0.6069 Remote Similarity NPD3050 Clinical (unspecified phase)
0.6065 Remote Similarity NPD1510 Phase 2
0.6061 Remote Similarity NPD1238 Approved
0.6061 Remote Similarity NPD6844 Discontinued
0.6059 Remote Similarity NPD7229 Phase 3
0.6054 Remote Similarity NPD4107 Approved
0.6053 Remote Similarity NPD6233 Phase 2
0.6051 Remote Similarity NPD2424 Discontinued
0.6051 Remote Similarity NPD2897 Discontinued
0.6051 Remote Similarity NPD5958 Discontinued
0.6051 Remote Similarity NPD970 Clinical (unspecified phase)
0.6048 Remote Similarity NPD3882 Suspended

Structure

External Identifiers

PubChem CID   25110825;44588886
ChEMBL   CHEMBL483377
ZINC  

Physicochemical Properties

Molecular Weight:  452.26
ALogP:  0.9415
MLogP:  3.55
XLogP:  6.251
# Rotatable Bonds:  15
Polar Surface Area:  85.12
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  31

Download Data

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Biological Activities  
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