Natural Product: NPC77263

Natural Product ID:  NPC77263
Common Name:   Certonardosterol Q4
IUPAC Name:   (3S,4R,5S,6S,9R,10R,13R,17R)-3,4,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
Synonyms:   certonardosterol Q4
Molecular Formula:   C27H44O5
Standard InCHIKey:  JOAPSFJTOPVEGH-MHEGHELOSA-N
Standard InCHI:  InChI=1S/C27H44O5/c1-15(14-28)6-5-7-16(2)19-13-22(31)23-17-12-21(30)24-25(32)20(29)9-11-26(24,3)18(17)8-10-27(19,23)4/h15-16,18-21,24-25,28-30,32H,5-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,24-,25-,26+,27+/m0/s1
Canonical SMILES:  OC[C@H](CCC[C@H]([C@H]1CC(=O)C2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H]([C@@H]([C@@H]1[C@H](C3)O)O)O)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
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota PMID[15497935]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.1 ug/ml 26241103
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 3.4 ug/ml 26241103
NPT574 Cell Line XF498 Homo sapiens ED50 = 2.9 ug/ml 26241103
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 4.2 ug/ml 26241103
NPT81 Cell Line A549 Homo sapiens ED50 = 3.8 ug/ml 8450319

  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 NPC77263 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 NPC250592
0.9765 High Similarity NPC155304
0.9518 High Similarity NPC197823
0.8864 High Similarity NPC1015
0.8864 High Similarity NPC31985
0.8851 High Similarity NPC241875
0.8851 High Similarity NPC469317
0.8851 High Similarity NPC469314
0.8851 High Similarity NPC138756
0.8837 High Similarity NPC470574
0.8791 High Similarity NPC473170
0.8791 High Similarity NPC200702
0.8652 High Similarity NPC32830
0.8636 High Similarity NPC475740
0.8571 High Similarity NPC109305
0.8571 High Similarity NPC475255
0.8556 High Similarity NPC136801
0.8539 High Similarity NPC471722
0.8539 High Similarity NPC470417
0.8523 High Similarity NPC474778
0.8523 High Similarity NPC474733
0.8523 High Similarity NPC145879
0.8523 High Similarity NPC72133
0.8523 High Similarity NPC31564
0.8523 High Similarity NPC474732
0.8495 Intermediate Similarity NPC473158
0.8478 Intermediate Similarity NPC245972
0.8478 Intermediate Similarity NPC111015
0.8478 Intermediate Similarity NPC196485
0.8462 Intermediate Similarity NPC473166
0.8462 Intermediate Similarity NPC189520
0.8444 Intermediate Similarity NPC469319
0.8444 Intermediate Similarity NPC229871
0.8427 Intermediate Similarity NPC90652
0.8427 Intermediate Similarity NPC99909
0.8427 Intermediate Similarity NPC58063
0.8421 Intermediate Similarity NPC316964
0.8404 Intermediate Similarity NPC474938
0.8404 Intermediate Similarity NPC474785
0.8391 Intermediate Similarity NPC86370
0.837 Intermediate Similarity NPC198074
0.837 Intermediate Similarity NPC274046
0.8352 Intermediate Similarity NPC48010
0.8333 Intermediate Similarity NPC143767
0.8333 Intermediate Similarity NPC328539
0.8333 Intermediate Similarity NPC230387
0.8333 Intermediate Similarity NPC292491
0.8333 Intermediate Similarity NPC131470
0.8333 Intermediate Similarity NPC158778
0.8333 Intermediate Similarity NPC310752
0.8315 Intermediate Similarity NPC471737
0.8298 Intermediate Similarity NPC471463
0.8295 Intermediate Similarity NPC59453
0.8295 Intermediate Similarity NPC214043
0.8295 Intermediate Similarity NPC85774
0.8295 Intermediate Similarity NPC221758
0.8283 Intermediate Similarity NPC475060
0.8283 Intermediate Similarity NPC83744
0.8283 Intermediate Similarity NPC220229
0.828 Intermediate Similarity NPC166906
0.828 Intermediate Similarity NPC474690
0.828 Intermediate Similarity NPC472976
0.828 Intermediate Similarity NPC472977
0.8276 Intermediate Similarity NPC212083
0.8276 Intermediate Similarity NPC151519
0.8261 Intermediate Similarity NPC272746
0.8261 Intermediate Similarity NPC168027
0.8261 Intermediate Similarity NPC473167
0.8261 Intermediate Similarity NPC473998
0.8261 Intermediate Similarity NPC185936
0.8247 Intermediate Similarity NPC477915
0.8242 Intermediate Similarity NPC26959
0.8242 Intermediate Similarity NPC474704
0.8242 Intermediate Similarity NPC119416
0.8242 Intermediate Similarity NPC473999
0.8242 Intermediate Similarity NPC309603
0.8242 Intermediate Similarity NPC275740
0.8242 Intermediate Similarity NPC268406
0.8242 Intermediate Similarity NPC86319
0.8242 Intermediate Similarity NPC474245
0.8242 Intermediate Similarity NPC475921
0.8242 Intermediate Similarity NPC186688
0.8229 Intermediate Similarity NPC110149
0.8222 Intermediate Similarity NPC141292
0.8222 Intermediate Similarity NPC477926
0.8211 Intermediate Similarity NPC108078
0.8211 Intermediate Similarity NPC18509
0.8202 Intermediate Similarity NPC469948
0.82 Intermediate Similarity NPC329417
0.82 Intermediate Similarity NPC217201
0.8191 Intermediate Similarity NPC473415
0.8191 Intermediate Similarity NPC180557
0.8191 Intermediate Similarity NPC469329
0.8191 Intermediate Similarity NPC37787
0.8191 Intermediate Similarity NPC317586
0.8191 Intermediate Similarity NPC30677
0.8191 Intermediate Similarity NPC470016
0.8191 Intermediate Similarity NPC32118
0.8182 Intermediate Similarity NPC302607
0.8182 Intermediate Similarity NPC202167
0.8182 Intermediate Similarity NPC85829
0.8182 Intermediate Similarity NPC319077
0.8182 Intermediate Similarity NPC97202
0.8182 Intermediate Similarity NPC49958
0.8182 Intermediate Similarity NPC214264
0.8182 Intermediate Similarity NPC260268
0.8182 Intermediate Similarity NPC48733
0.8182 Intermediate Similarity NPC476027
0.8182 Intermediate Similarity NPC323834
0.8182 Intermediate Similarity NPC150531
0.8182 Intermediate Similarity NPC296945
0.8182 Intermediate Similarity NPC171137
0.8182 Intermediate Similarity NPC152695
0.8182 Intermediate Similarity NPC50692
0.8182 Intermediate Similarity NPC149047
0.8172 Intermediate Similarity NPC12722
0.8172 Intermediate Similarity NPC474736
0.8163 Intermediate Similarity NPC264048
0.8163 Intermediate Similarity NPC191892
0.8152 Intermediate Similarity NPC191684
0.8152 Intermediate Similarity NPC183283
0.8152 Intermediate Similarity NPC126993
0.8152 Intermediate Similarity NPC85173
0.8132 Intermediate Similarity NPC471724
0.8132 Intermediate Similarity NPC474677
0.8132 Intermediate Similarity NPC53911
0.8132 Intermediate Similarity NPC44181
0.8132 Intermediate Similarity NPC242864
0.8119 Intermediate Similarity NPC214644
0.8119 Intermediate Similarity NPC11710
0.8111 Intermediate Similarity NPC222613
0.8111 Intermediate Similarity NPC118648
0.8111 Intermediate Similarity NPC51014
0.8111 Intermediate Similarity NPC475022
0.8111 Intermediate Similarity NPC158393
0.8105 Intermediate Similarity NPC328162
0.8105 Intermediate Similarity NPC204961
0.8105 Intermediate Similarity NPC173744
0.8105 Intermediate Similarity NPC73004
0.8105 Intermediate Similarity NPC305483
0.8105 Intermediate Similarity NPC91439
0.8105 Intermediate Similarity NPC117133
0.8105 Intermediate Similarity NPC88847
0.8105 Intermediate Similarity NPC95565
0.8105 Intermediate Similarity NPC96859
0.81 Intermediate Similarity NPC477916
0.809 Intermediate Similarity NPC227064
0.809 Intermediate Similarity NPC473246
0.809 Intermediate Similarity NPC321187
0.809 Intermediate Similarity NPC329043
0.809 Intermediate Similarity NPC58841
0.809 Intermediate Similarity NPC161423
0.809 Intermediate Similarity NPC472265
0.8085 Intermediate Similarity NPC145667
0.8085 Intermediate Similarity NPC282395
0.8085 Intermediate Similarity NPC473172
0.8085 Intermediate Similarity NPC263548
0.8085 Intermediate Similarity NPC318332
0.8085 Intermediate Similarity NPC174051
0.8085 Intermediate Similarity NPC67831
0.8085 Intermediate Similarity NPC8993
0.8085 Intermediate Similarity NPC299996
0.8085 Intermediate Similarity NPC231063
0.8085 Intermediate Similarity NPC20235
0.8085 Intermediate Similarity NPC88116
0.8085 Intermediate Similarity NPC240617
0.8085 Intermediate Similarity NPC32407
0.8081 Intermediate Similarity NPC204833
0.8081 Intermediate Similarity NPC209502
0.8068 Intermediate Similarity NPC48362
0.8065 Intermediate Similarity NPC475806
0.8065 Intermediate Similarity NPC73457
0.8065 Intermediate Similarity NPC63748
0.8065 Intermediate Similarity NPC131872
0.8065 Intermediate Similarity NPC235704
0.8065 Intermediate Similarity NPC472978
0.8065 Intermediate Similarity NPC233116
0.8061 Intermediate Similarity NPC473424
0.8046 Intermediate Similarity NPC22403
0.8046 Intermediate Similarity NPC2482
0.8043 Intermediate Similarity NPC473100
0.8043 Intermediate Similarity NPC477943
0.8043 Intermediate Similarity NPC122116
0.8041 Intermediate Similarity NPC154072
0.8041 Intermediate Similarity NPC144956
0.8022 Intermediate Similarity NPC142361
0.8022 Intermediate Similarity NPC474684
0.8022 Intermediate Similarity NPC472324
0.8021 Intermediate Similarity NPC9613
0.8021 Intermediate Similarity NPC253826
0.8021 Intermediate Similarity NPC247139
0.8021 Intermediate Similarity NPC170978
0.8021 Intermediate Similarity NPC320306
0.8021 Intermediate Similarity NPC190554
0.802 Intermediate Similarity NPC65941
0.8 Intermediate Similarity NPC472824
0.8 Intermediate Similarity NPC166607
0.8 Intermediate Similarity NPC180950
0.8 Intermediate Similarity NPC53565
0.8 Intermediate Similarity NPC271195

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC77263 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
0.8523 High Similarity NPD3618 Phase 1
0.8444 Intermediate Similarity NPD5328 Approved
0.8295 Intermediate Similarity NPD4786 Approved
0.8276 Intermediate Similarity NPD3667 Approved
0.8261 Intermediate Similarity NPD6079 Approved
0.8211 Intermediate Similarity NPD4755 Approved
0.8172 Intermediate Similarity NPD4202 Approved
0.809 Intermediate Similarity NPD3666 Approved
0.809 Intermediate Similarity NPD3133 Approved
0.809 Intermediate Similarity NPD3665 Phase 1
0.8041 Intermediate Similarity NPD5286 Approved
0.8041 Intermediate Similarity NPD4700 Approved
0.8041 Intermediate Similarity NPD4696 Approved
0.8041 Intermediate Similarity NPD5285 Approved
0.7917 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD4697 Phase 3
0.7917 Intermediate Similarity NPD5221 Approved
0.7917 Intermediate Similarity NPD5222 Approved
0.7879 Intermediate Similarity NPD5225 Approved
0.7879 Intermediate Similarity NPD5226 Approved
0.7879 Intermediate Similarity NPD5211 Phase 2
0.7879 Intermediate Similarity NPD4633 Approved
0.7879 Intermediate Similarity NPD5224 Approved
0.7872 Intermediate Similarity NPD7515 Phase 2
0.7849 Intermediate Similarity NPD4753 Phase 2
0.7835 Intermediate Similarity NPD5173 Approved
0.7822 Intermediate Similarity NPD6675 Approved
0.7822 Intermediate Similarity NPD6402 Approved
0.7822 Intermediate Similarity NPD7128 Approved
0.7822 Intermediate Similarity NPD5739 Approved
0.7816 Intermediate Similarity NPD3617 Approved
0.78 Intermediate Similarity NPD5175 Approved
0.78 Intermediate Similarity NPD5174 Approved
0.7789 Intermediate Similarity NPD6399 Phase 3
0.7778 Intermediate Similarity NPD5223 Approved
0.7723 Intermediate Similarity NPD5141 Approved
0.7717 Intermediate Similarity NPD5279 Phase 3
0.7717 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD4634 Approved
0.7692 Intermediate Similarity NPD3668 Phase 3
0.767 Intermediate Similarity NPD6881 Approved
0.767 Intermediate Similarity NPD6899 Approved
0.767 Intermediate Similarity NPD7320 Approved
0.7647 Intermediate Similarity NPD4768 Approved
0.7647 Intermediate Similarity NPD4767 Approved
0.7624 Intermediate Similarity NPD4754 Approved
0.7596 Intermediate Similarity NPD6372 Approved
0.7596 Intermediate Similarity NPD6373 Approved
0.7573 Intermediate Similarity NPD5697 Approved
0.7573 Intermediate Similarity NPD5701 Approved
0.7573 Intermediate Similarity NPD6412 Phase 2
0.7547 Intermediate Similarity NPD8297 Approved
0.7526 Intermediate Similarity NPD7748 Approved
0.7524 Intermediate Similarity NPD7102 Approved
0.7524 Intermediate Similarity NPD7290 Approved
0.7524 Intermediate Similarity NPD6883 Approved
0.75 Intermediate Similarity NPD4730 Approved
0.75 Intermediate Similarity NPD5128 Approved
0.75 Intermediate Similarity NPD4729 Approved
0.7475 Intermediate Similarity NPD6084 Phase 2
0.7475 Intermediate Similarity NPD7902 Approved
0.7475 Intermediate Similarity NPD6083 Phase 2
0.7473 Intermediate Similarity NPD4221 Approved
0.7473 Intermediate Similarity NPD4223 Phase 3
0.7453 Intermediate Similarity NPD8130 Phase 1
0.7453 Intermediate Similarity NPD6617 Approved
0.7453 Intermediate Similarity NPD6650 Approved
0.7453 Intermediate Similarity NPD6869 Approved
0.7453 Intermediate Similarity NPD6649 Approved
0.7453 Intermediate Similarity NPD6847 Approved
0.7449 Intermediate Similarity NPD4629 Approved
0.7449 Intermediate Similarity NPD5210 Approved
0.7444 Intermediate Similarity NPD4695 Discontinued
0.7444 Intermediate Similarity NPD7525 Registered
0.7431 Intermediate Similarity NPD7115 Discovery
0.7429 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD6012 Approved
0.7429 Intermediate Similarity NPD6014 Approved
0.7429 Intermediate Similarity NPD6013 Approved
0.7419 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5329 Approved
0.7383 Intermediate Similarity NPD6882 Approved
0.7358 Intermediate Similarity NPD5250 Approved
0.7358 Intermediate Similarity NPD5249 Phase 3
0.7358 Intermediate Similarity NPD5248 Approved
0.7358 Intermediate Similarity NPD5251 Approved
0.7358 Intermediate Similarity NPD5247 Approved
0.734 Intermediate Similarity NPD6409 Approved
0.734 Intermediate Similarity NPD6684 Approved
0.734 Intermediate Similarity NPD7521 Approved
0.734 Intermediate Similarity NPD5330 Approved
0.734 Intermediate Similarity NPD7334 Approved
0.734 Intermediate Similarity NPD7146 Approved
0.7333 Intermediate Similarity NPD6011 Approved
0.7326 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD4632 Approved
0.7312 Intermediate Similarity NPD4197 Approved
0.7303 Intermediate Similarity NPD6116 Phase 1
0.7294 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD5215 Approved
0.729 Intermediate Similarity NPD5216 Approved
0.729 Intermediate Similarity NPD5217 Approved
0.7273 Intermediate Similarity NPD6942 Approved
0.7273 Intermediate Similarity NPD7339 Approved
0.7264 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD7638 Approved
0.7204 Intermediate Similarity NPD4788 Approved
0.7196 Intermediate Similarity NPD5135 Approved
0.7196 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD5169 Approved
0.7191 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD6117 Approved
0.7188 Intermediate Similarity NPD6903 Approved
0.7188 Intermediate Similarity NPD5737 Approved
0.7188 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6672 Approved
0.7172 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD7900 Approved
0.717 Intermediate Similarity NPD5168 Approved
0.7158 Intermediate Similarity NPD4693 Phase 3
0.7158 Intermediate Similarity NPD4690 Approved
0.7158 Intermediate Similarity NPD4138 Approved
0.7158 Intermediate Similarity NPD5205 Approved
0.7158 Intermediate Similarity NPD4688 Approved
0.7158 Intermediate Similarity NPD4689 Approved
0.7157 Intermediate Similarity NPD7640 Approved
0.7157 Intermediate Similarity NPD7639 Approved
0.7143 Intermediate Similarity NPD8034 Phase 2
0.7143 Intermediate Similarity NPD8035 Phase 2
0.713 Intermediate Similarity NPD5127 Approved
0.71 Intermediate Similarity NPD5695 Phase 3
0.708 Intermediate Similarity NPD6059 Approved
0.708 Intermediate Similarity NPD6319 Approved
0.708 Intermediate Similarity NPD6054 Approved
0.7079 Intermediate Similarity NPD3703 Phase 2
0.7059 Intermediate Similarity NPD4225 Approved
0.7059 Intermediate Similarity NPD5696 Approved
0.7037 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD6697 Approved
0.7033 Intermediate Similarity NPD6115 Approved
0.7033 Intermediate Similarity NPD6118 Approved
0.7033 Intermediate Similarity NPD6114 Approved
0.7027 Intermediate Similarity NPD6274 Approved
0.7019 Intermediate Similarity NPD7632 Discontinued
0.7011 Intermediate Similarity NPD4244 Approved
0.7011 Intermediate Similarity NPD4245 Approved
0.7 Intermediate Similarity NPD6933 Approved
0.6991 Remote Similarity NPD7100 Approved
0.6991 Remote Similarity NPD7101 Approved
0.6989 Remote Similarity NPD4692 Approved
0.6989 Remote Similarity NPD4139 Approved
0.6981 Remote Similarity NPD6008 Approved
0.6979 Remote Similarity NPD5280 Approved
0.6979 Remote Similarity NPD5690 Phase 2
0.6979 Remote Similarity NPD4694 Approved
0.697 Remote Similarity NPD5281 Approved
0.697 Remote Similarity NPD5284 Approved
0.6966 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6964 Remote Similarity NPD6009 Approved
0.6957 Remote Similarity NPD7645 Phase 2
0.6957 Remote Similarity NPD6370 Approved
0.6939 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5167 Approved
0.6931 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6903 Remote Similarity NPD6335 Approved
0.6897 Remote Similarity NPD4137 Phase 3
0.6897 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6897 Remote Similarity NPD3698 Phase 2
0.6882 Remote Similarity NPD4748 Discontinued
0.6882 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6868 Approved
0.687 Remote Similarity NPD6908 Approved
0.687 Remote Similarity NPD6015 Approved
0.687 Remote Similarity NPD6909 Approved
0.687 Remote Similarity NPD6016 Approved
0.6852 Remote Similarity NPD6686 Approved
0.6838 Remote Similarity NPD7492 Approved
0.6824 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4691 Approved
0.6818 Remote Similarity NPD4747 Approved
0.6818 Remote Similarity NPD4789 Approved
0.6814 Remote Similarity NPD6317 Approved
0.681 Remote Similarity NPD5988 Approved
0.6804 Remote Similarity NPD4623 Approved
0.6804 Remote Similarity NPD4519 Discontinued
0.68 Remote Similarity NPD6411 Approved
0.6782 Remote Similarity NPD5360 Phase 3
0.6782 Remote Similarity NPD5361 Clinical (unspecified phase)
0.678 Remote Similarity NPD6616 Approved
0.6778 Remote Similarity NPD6926 Approved
0.6778 Remote Similarity NPD6924 Approved
0.6774 Remote Similarity NPD4195 Approved
0.6768 Remote Similarity NPD6673 Approved
0.6768 Remote Similarity NPD6080 Approved
0.6768 Remote Similarity NPD6904 Approved
0.6759 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6754 Remote Similarity NPD6314 Approved

Structure

External Identifiers

PubChem CID   21589763
ChEMBL   CHEMBL456740
ZINC  

Physicochemical Properties

Molecular Weight:  448.32
ALogP:  -1.4153
MLogP:  3.88
XLogP:  3.75
# Rotatable Bonds:  14
Polar Surface Area:  97.99
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  32

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Biological Activities  
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