Natural Product: NPC188997

Natural Product ID:  NPC188997
Common Name:   Disydonol B
IUPAC Name:   (2S)-2-[4-(hydroxymethyl)-2-[5-(hydroxymethyl)-2-[(2R)-2-hydroxy-6-methylheptan-2-yl]phenoxy]phenyl]-6-methylheptan-2-ol
Synonyms:   Disydonol B
Molecular Formula:   C30H46O5
Standard InCHIKey:  YNILOTVTYNLFBA-RNPORBBMSA-N
Standard InCHI:  InChI=1S/C30H46O5/c1-21(2)9-7-15-29(5,33)25-13-11-23(19-31)17-27(25)35-28-18-24(20-32)12-14-26(28)30(6,34)16-8-10-22(3)4/h11-14,17-18,21-22,31-34H,7-10,15-16,19-20H2,1-6H3/t29-,30+
Canonical SMILES:  OCc1ccc(c(c1)Oc1cc(CO)ccc1[C@@](CCCC(C)C)(O)C)[C@](CCCC(C)C)(O)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
NPO31572 Aspergillus sp. Species Aspergillaceae Eukaryota isolated from the sponge Xestospongia testudinaria PMID[22225637]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100 ug/ml 23398362
NPT2306 Cell Line Ca-Ski Homo sapiens IC50 > 100 ug/ml 23398362

  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 NPC188997 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
0.9914 High Similarity NPC261992
0.912 High Similarity NPC472590
0.8908 High Similarity NPC283616
0.8879 High Similarity NPC228452
0.8852 High Similarity NPC77789
0.8852 High Similarity NPC18128
0.8814 High Similarity NPC301321
0.881 High Similarity NPC472797
0.879 High Similarity NPC131397
0.879 High Similarity NPC476254
0.876 High Similarity NPC474131
0.873 High Similarity NPC38604
0.873 High Similarity NPC211179
0.8682 High Similarity NPC469610
0.8678 High Similarity NPC51341
0.8678 High Similarity NPC471449
0.8678 High Similarity NPC32152
0.8661 High Similarity NPC472795
0.8661 High Similarity NPC472796
0.8626 High Similarity NPC472800
0.8618 High Similarity NPC168707
0.8618 High Similarity NPC212965
0.8618 High Similarity NPC48623
0.8607 High Similarity NPC232295
0.8605 High Similarity NPC469611
0.8595 High Similarity NPC190514
0.8571 High Similarity NPC230479
0.8571 High Similarity NPC283049
0.8571 High Similarity NPC26879
0.8571 High Similarity NPC50315
0.8571 High Similarity NPC470837
0.856 High Similarity NPC61685
0.8548 High Similarity NPC46586
0.8548 High Similarity NPC120638
0.8548 High Similarity NPC204535
0.8538 High Similarity NPC211352
0.8537 High Similarity NPC45663
0.8537 High Similarity NPC218753
0.8537 High Similarity NPC96423
0.8527 High Similarity NPC8899
0.8527 High Similarity NPC153019
0.8525 High Similarity NPC151197
0.8525 High Similarity NPC184302
0.8516 High Similarity NPC96719
0.8516 High Similarity NPC222108
0.8516 High Similarity NPC93962
0.8512 High Similarity NPC238176
0.8512 High Similarity NPC187993
0.8504 High Similarity NPC46978
0.8504 High Similarity NPC473221
0.85 High Similarity NPC232165
0.8496 Intermediate Similarity NPC183781
0.8492 Intermediate Similarity NPC81641
0.8492 Intermediate Similarity NPC76119
0.8492 Intermediate Similarity NPC4286
0.8485 Intermediate Similarity NPC327735
0.8485 Intermediate Similarity NPC126101
0.848 Intermediate Similarity NPC474130
0.848 Intermediate Similarity NPC96940
0.8462 Intermediate Similarity NPC472798
0.8448 Intermediate Similarity NPC66834
0.8443 Intermediate Similarity NPC63010
0.8438 Intermediate Similarity NPC38664
0.8438 Intermediate Similarity NPC53986
0.843 Intermediate Similarity NPC69539
0.8425 Intermediate Similarity NPC82299
0.8413 Intermediate Similarity NPC270030
0.8413 Intermediate Similarity NPC248557
0.8403 Intermediate Similarity NPC474920
0.8397 Intermediate Similarity NPC26394
0.8387 Intermediate Similarity NPC129176
0.8387 Intermediate Similarity NPC100108
0.8387 Intermediate Similarity NPC277798
0.8387 Intermediate Similarity NPC212559
0.8385 Intermediate Similarity NPC244888
0.8385 Intermediate Similarity NPC211413
0.8385 Intermediate Similarity NPC68205
0.8385 Intermediate Similarity NPC164804
0.8385 Intermediate Similarity NPC118683
0.8385 Intermediate Similarity NPC284232
0.8385 Intermediate Similarity NPC293203
0.8376 Intermediate Similarity NPC241549
0.8374 Intermediate Similarity NPC85895
0.8374 Intermediate Similarity NPC137294
0.8374 Intermediate Similarity NPC121866
0.8372 Intermediate Similarity NPC16577
0.8361 Intermediate Similarity NPC470759
0.8361 Intermediate Similarity NPC69261
0.8361 Intermediate Similarity NPC219070
0.8361 Intermediate Similarity NPC15860
0.8361 Intermediate Similarity NPC33270
0.8361 Intermediate Similarity NPC127894
0.8359 Intermediate Similarity NPC469386
0.8359 Intermediate Similarity NPC66331
0.8347 Intermediate Similarity NPC473718
0.8347 Intermediate Similarity NPC808
0.8346 Intermediate Similarity NPC170749
0.8346 Intermediate Similarity NPC476698
0.8346 Intermediate Similarity NPC141717
0.8333 Intermediate Similarity NPC478085
0.8333 Intermediate Similarity NPC280704
0.8333 Intermediate Similarity NPC474160
0.8321 Intermediate Similarity NPC289624
0.8321 Intermediate Similarity NPC13005
0.8321 Intermediate Similarity NPC27578
0.8321 Intermediate Similarity NPC230219
0.832 Intermediate Similarity NPC475839
0.8308 Intermediate Similarity NPC475880
0.8308 Intermediate Similarity NPC196193
0.8308 Intermediate Similarity NPC470727
0.8306 Intermediate Similarity NPC328485
0.8305 Intermediate Similarity NPC474272
0.8295 Intermediate Similarity NPC39064
0.8295 Intermediate Similarity NPC274717
0.8295 Intermediate Similarity NPC47288
0.8295 Intermediate Similarity NPC47283
0.8293 Intermediate Similarity NPC139047
0.8293 Intermediate Similarity NPC329980
0.8293 Intermediate Similarity NPC48781
0.8293 Intermediate Similarity NPC9592
0.8293 Intermediate Similarity NPC474040
0.8284 Intermediate Similarity NPC477938
0.8284 Intermediate Similarity NPC134260
0.8281 Intermediate Similarity NPC470724
0.8279 Intermediate Similarity NPC290470
0.8279 Intermediate Similarity NPC150624
0.8279 Intermediate Similarity NPC154256
0.8279 Intermediate Similarity NPC114064
0.8261 Intermediate Similarity NPC24327
0.8261 Intermediate Similarity NPC12870
0.8258 Intermediate Similarity NPC77196
0.8258 Intermediate Similarity NPC269528
0.8254 Intermediate Similarity NPC302211
0.8254 Intermediate Similarity NPC85488
0.8254 Intermediate Similarity NPC150026
0.8254 Intermediate Similarity NPC152946
0.8248 Intermediate Similarity NPC477616
0.8244 Intermediate Similarity NPC280653
0.8244 Intermediate Similarity NPC162801
0.8244 Intermediate Similarity NPC236014
0.8244 Intermediate Similarity NPC181497
0.8244 Intermediate Similarity NPC150011
0.8244 Intermediate Similarity NPC471517
0.8244 Intermediate Similarity NPC300875
0.8244 Intermediate Similarity NPC160623
0.8244 Intermediate Similarity NPC118114
0.8244 Intermediate Similarity NPC207892
0.8244 Intermediate Similarity NPC271945
0.8244 Intermediate Similarity NPC196765
0.8244 Intermediate Similarity NPC12875
0.8244 Intermediate Similarity NPC228369
0.8244 Intermediate Similarity NPC129106
0.8244 Intermediate Similarity NPC476166
0.8244 Intermediate Similarity NPC268917
0.8244 Intermediate Similarity NPC206224
0.8244 Intermediate Similarity NPC164574
0.8244 Intermediate Similarity NPC17343
0.8244 Intermediate Similarity NPC129784
0.824 Intermediate Similarity NPC322569
0.824 Intermediate Similarity NPC473875
0.8231 Intermediate Similarity NPC134360
0.8226 Intermediate Similarity NPC474320
0.8222 Intermediate Similarity NPC471388
0.822 Intermediate Similarity NPC75440
0.822 Intermediate Similarity NPC169450
0.822 Intermediate Similarity NPC201959
0.8217 Intermediate Similarity NPC5428
0.8217 Intermediate Similarity NPC257947
0.8214 Intermediate Similarity NPC212142
0.8211 Intermediate Similarity NPC244816
0.8211 Intermediate Similarity NPC221549
0.8211 Intermediate Similarity NPC50521
0.8209 Intermediate Similarity NPC92932
0.8209 Intermediate Similarity NPC248727
0.8209 Intermediate Similarity NPC54743
0.8209 Intermediate Similarity NPC173660
0.8209 Intermediate Similarity NPC265433
0.8209 Intermediate Similarity NPC162659
0.8209 Intermediate Similarity NPC156502
0.8209 Intermediate Similarity NPC270456
0.8209 Intermediate Similarity NPC10737
0.8209 Intermediate Similarity NPC263367
0.8209 Intermediate Similarity NPC29799
0.8209 Intermediate Similarity NPC209985
0.8209 Intermediate Similarity NPC177160
0.8209 Intermediate Similarity NPC477939
0.8205 Intermediate Similarity NPC30416
0.8205 Intermediate Similarity NPC326801
0.8203 Intermediate Similarity NPC105031
0.8203 Intermediate Similarity NPC470726
0.8197 Intermediate Similarity NPC283169
0.8197 Intermediate Similarity NPC53906
0.8195 Intermediate Similarity NPC223008
0.8195 Intermediate Similarity NPC296915
0.8195 Intermediate Similarity NPC115335
0.8195 Intermediate Similarity NPC97834
0.8195 Intermediate Similarity NPC225696
0.8195 Intermediate Similarity NPC473107
0.8195 Intermediate Similarity NPC198154
0.819 Intermediate Similarity NPC475225

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC188997 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
0.8655 High Similarity NPD6671 Approved
0.8594 High Similarity NPD6410 Clinical (unspecified phase)
0.848 Intermediate Similarity NPD4749 Approved
0.8372 Intermediate Similarity NPD4625 Phase 3
0.8295 Intermediate Similarity NPD4908 Phase 1
0.8281 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.8217 Intermediate Similarity NPD2861 Phase 2
0.8175 Intermediate Similarity NPD1610 Phase 2
0.8168 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.813 Intermediate Similarity NPD7340 Approved
0.8051 Intermediate Similarity NPD968 Approved
0.8049 Intermediate Similarity NPD7157 Approved
0.8047 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.8045 Intermediate Similarity NPD4060 Phase 1
0.7984 Intermediate Similarity NPD6696 Suspended
0.7983 Intermediate Similarity NPD290 Approved
0.7971 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7969 Intermediate Similarity NPD2231 Phase 2
0.7969 Intermediate Similarity NPD2235 Phase 2
0.7969 Intermediate Similarity NPD2232 Approved
0.7969 Intermediate Similarity NPD2230 Approved
0.7969 Intermediate Similarity NPD2233 Approved
0.7953 Intermediate Similarity NPD3496 Discontinued
0.7951 Intermediate Similarity NPD7843 Approved
0.7923 Intermediate Similarity NPD2797 Approved
0.7917 Intermediate Similarity NPD2684 Approved
0.791 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.791 Intermediate Similarity NPD1613 Approved
0.7891 Intermediate Similarity NPD1611 Approved
0.7886 Intermediate Similarity NPD5283 Phase 1
0.7886 Intermediate Similarity NPD1398 Phase 1
0.7883 Intermediate Similarity NPD6099 Approved
0.7883 Intermediate Similarity NPD6100 Approved
0.7857 Intermediate Similarity NPD1548 Phase 1
0.7826 Intermediate Similarity NPD5762 Approved
0.7826 Intermediate Similarity NPD5763 Approved
0.782 Intermediate Similarity NPD3027 Phase 3
0.7817 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD7635 Approved
0.7795 Intermediate Similarity NPD5585 Approved
0.7778 Intermediate Similarity NPD2238 Phase 2
0.7769 Intermediate Similarity NPD5327 Phase 3
0.7761 Intermediate Similarity NPD3268 Approved
0.7752 Intermediate Similarity NPD1091 Approved
0.7744 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7734 Intermediate Similarity NPD4626 Approved
0.7734 Intermediate Similarity NPD1778 Approved
0.7727 Intermediate Similarity NPD6584 Phase 3
0.7721 Intermediate Similarity NPD6355 Discontinued
0.7721 Intermediate Similarity NPD5735 Approved
0.7705 Intermediate Similarity NPD4750 Phase 3
0.7687 Intermediate Similarity NPD7095 Approved
0.7672 Intermediate Similarity NPD288 Approved
0.7669 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD6353 Approved
0.7664 Intermediate Similarity NPD4097 Suspended
0.7664 Intermediate Similarity NPD6653 Approved
0.766 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.766 Intermediate Similarity NPD3892 Phase 2
0.7656 Intermediate Similarity NPD3444 Approved
0.7656 Intermediate Similarity NPD5691 Approved
0.7656 Intermediate Similarity NPD3445 Approved
0.7656 Intermediate Similarity NPD3443 Approved
0.7647 Intermediate Similarity NPD4140 Approved
0.7639 Intermediate Similarity NPD6090 Discontinued
0.763 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD2557 Approved
0.7603 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD6674 Discontinued
0.7586 Intermediate Similarity NPD844 Approved
0.7576 Intermediate Similarity NPD8651 Approved
0.7557 Intermediate Similarity NPD1608 Approved
0.7554 Intermediate Similarity NPD4308 Phase 3
0.7554 Intermediate Similarity NPD7033 Discontinued
0.7542 Intermediate Similarity NPD3020 Approved
0.7537 Intermediate Similarity NPD1712 Approved
0.7537 Intermediate Similarity NPD2237 Approved
0.752 Intermediate Similarity NPD5535 Approved
0.75 Intermediate Similarity NPD6582 Phase 2
0.75 Intermediate Similarity NPD6087 Phase 1
0.75 Intermediate Similarity NPD6583 Phase 3
0.75 Intermediate Similarity NPD7644 Approved
0.75 Intermediate Similarity NPD7985 Registered
0.75 Intermediate Similarity NPD4359 Approved
0.75 Intermediate Similarity NPD6032 Approved
0.748 Intermediate Similarity NPD709 Approved
0.748 Intermediate Similarity NPD6387 Discontinued
0.7465 Intermediate Similarity NPD5177 Phase 3
0.7463 Intermediate Similarity NPD3691 Phase 2
0.7463 Intermediate Similarity NPD4624 Approved
0.7463 Intermediate Similarity NPD3690 Phase 2
0.7462 Intermediate Similarity NPD2667 Approved
0.7462 Intermediate Similarity NPD6516 Phase 2
0.7462 Intermediate Similarity NPD2668 Approved
0.7462 Intermediate Similarity NPD5846 Approved
0.7445 Intermediate Similarity NPD7265 Discontinued
0.7445 Intermediate Similarity NPD7477 Discontinued
0.7444 Intermediate Similarity NPD1283 Approved
0.7419 Intermediate Similarity NPD3022 Approved
0.7419 Intermediate Similarity NPD3021 Approved
0.7394 Intermediate Similarity NPD2424 Discontinued
0.7391 Intermediate Similarity NPD2979 Phase 3
0.7388 Intermediate Similarity NPD6362 Approved
0.7388 Intermediate Similarity NPD3267 Approved
0.7388 Intermediate Similarity NPD3266 Approved
0.7385 Intermediate Similarity NPD1651 Approved
0.7385 Intermediate Similarity NPD3049 Approved
0.7381 Intermediate Similarity NPD821 Approved
0.7376 Intermediate Similarity NPD2935 Discontinued
0.7372 Intermediate Similarity NPD6812 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD6798 Discontinued
0.7368 Intermediate Similarity NPD3685 Discontinued
0.7357 Intermediate Similarity NPD7097 Phase 1
0.7357 Intermediate Similarity NPD4536 Approved
0.7357 Intermediate Similarity NPD4538 Approved
0.7357 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD600 Approved
0.7353 Intermediate Similarity NPD596 Approved
0.7353 Intermediate Similarity NPD6832 Phase 2
0.7338 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD5124 Phase 1
0.7333 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD558 Phase 2
0.7329 Intermediate Similarity NPD7446 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD17 Approved
0.7324 Intermediate Similarity NPD2346 Discontinued
0.7324 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD6004 Phase 3
0.7324 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD6002 Phase 3
0.7324 Intermediate Similarity NPD6005 Phase 3
0.7319 Intermediate Similarity NPD839 Approved
0.7319 Intermediate Similarity NPD840 Approved
0.7313 Intermediate Similarity NPD3225 Approved
0.731 Intermediate Similarity NPD6667 Approved
0.731 Intermediate Similarity NPD6666 Approved
0.7308 Intermediate Similarity NPD1182 Approved
0.7305 Intermediate Similarity NPD2154 Approved
0.7305 Intermediate Similarity NPD2156 Approved
0.7305 Intermediate Similarity NPD2155 Approved
0.7302 Intermediate Similarity NPD228 Approved
0.7293 Intermediate Similarity NPD1840 Phase 2
0.7292 Intermediate Similarity NPD4628 Phase 3
0.7288 Intermediate Similarity NPD2860 Approved
0.7288 Intermediate Similarity NPD2859 Approved
0.7287 Intermediate Similarity NPD3596 Phase 2
0.7286 Intermediate Similarity NPD2157 Approved
0.7285 Intermediate Similarity NPD5929 Approved
0.728 Intermediate Similarity NPD5451 Approved
0.7273 Intermediate Similarity NPD7037 Approved
0.7266 Intermediate Similarity NPD4307 Phase 2
0.7266 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD3620 Phase 2
0.7266 Intermediate Similarity NPD3597 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD7040 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD7041 Phase 2
0.7259 Intermediate Similarity NPD4098 Discontinued
0.7258 Intermediate Similarity NPD2342 Discontinued
0.7252 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD1138 Approved
0.7241 Intermediate Similarity NPD2677 Approved
0.7218 Intermediate Similarity NPD422 Phase 1
0.7218 Intermediate Similarity NPD1281 Approved
0.7214 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD7447 Phase 1
0.7203 Intermediate Similarity NPD2934 Approved
0.7203 Intermediate Similarity NPD7030 Discontinued
0.7203 Intermediate Similarity NPD2933 Approved
0.7197 Intermediate Similarity NPD2556 Approved
0.7197 Intermediate Similarity NPD2107 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD2554 Approved
0.7194 Intermediate Similarity NPD4870 Approved
0.7194 Intermediate Similarity NPD6233 Phase 2
0.7192 Intermediate Similarity NPD6815 Approved
0.7183 Intermediate Similarity NPD4108 Discontinued
0.7183 Intermediate Similarity NPD2799 Discontinued
0.7183 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD5588 Approved
0.7183 Intermediate Similarity NPD5960 Phase 3
0.7176 Intermediate Similarity NPD6580 Approved
0.7176 Intermediate Similarity NPD1894 Discontinued
0.7176 Intermediate Similarity NPD3091 Approved
0.7176 Intermediate Similarity NPD6581 Approved
0.7172 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD4110 Phase 3
0.7172 Intermediate Similarity NPD7982 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD7466 Approved
0.7165 Intermediate Similarity NPD1139 Approved
0.7165 Intermediate Similarity NPD1137 Approved
0.7154 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD3018 Phase 2
0.7152 Intermediate Similarity NPD6072 Discontinued
0.7143 Intermediate Similarity NPD3847 Discontinued
0.7143 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD4476 Approved
0.7133 Intermediate Similarity NPD4477 Approved
0.7133 Intermediate Similarity NPD2438 Suspended
0.7133 Intermediate Similarity NPD1551 Phase 2

Structure

External Identifiers

PubChem CID   57398805
ChEMBL   CHEMBL1946641
ZINC  

Physicochemical Properties

Molecular Weight:  486.33
ALogP:  -0.0707
MLogP:  4.21
XLogP:  7.504
# Rotatable Bonds:  24
Polar Surface Area:  90.15
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  35

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs