Natural Product: NPC474842

Natural Product ID:  NPC474842
Common Name:   Geoditin B
IUPAC Name:   [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
Synonyms:  
Molecular Formula:   C31H42O5
Standard InCHIKey:  CDPPOXOHMOXLAH-SQBDJJPTSA-N
Standard InCHI:  InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20+/t25-,26-,27-,30-,31-/m0/s1
Canonical SMILES:  CC(=O)/C=C/C(=O)/C(=C/C=C/C(=C/1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C)/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
NPO32624 rhabdastrella aff. distincta Species Ancorinidae Eukaryota PMID[15620246]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 5 ug/ml 15501050
NPT165 Cell Line HeLa Homo sapiens IC50 > 5 ug/ml DrugMatrix in vivo data: Biochemistry
NPT547 Cell Line BGC-823 Homo sapiens IC50 > 5 ug/ml 21616566
NPT2 Others Unspecified IC50 > 5 ug/ml 21616566
NPT181 Cell Line Bel-7402 Homo sapiens IC50 > 5 ug/ml 19902967
NPT116 Cell Line HL-60 Homo sapiens IC50 > 5 ug/ml DrugMatrix in vitro pharmacology data

  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 NPC474842 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 NPC475965
0.9438 High Similarity NPC106425
0.9438 High Similarity NPC151725
0.9438 High Similarity NPC122324
0.9432 High Similarity NPC473280
0.9432 High Similarity NPC473431
0.9432 High Similarity NPC473435
0.9432 High Similarity NPC471078
0.913 High Similarity NPC35751
0.9121 High Similarity NPC2049
0.9121 High Similarity NPC110937
0.9032 High Similarity NPC168319
0.9032 High Similarity NPC194028
0.9022 High Similarity NPC108368
0.9022 High Similarity NPC57079
0.9011 High Similarity NPC301534
0.9011 High Similarity NPC471153
0.9011 High Similarity NPC250757
0.8936 High Similarity NPC320447
0.8925 High Similarity NPC266955
0.8901 High Similarity NPC88310
0.8889 High Similarity NPC79117
0.8842 High Similarity NPC72151
0.883 High Similarity NPC115899
0.875 High Similarity NPC141292
0.8737 High Similarity NPC155332
0.8737 High Similarity NPC114540
0.8737 High Similarity NPC32577
0.8681 High Similarity NPC474185
0.866 High Similarity NPC266570
0.8652 High Similarity NPC472220
0.8652 High Similarity NPC292491
0.8652 High Similarity NPC97884
0.8652 High Similarity NPC310752
0.8652 High Similarity NPC80335
0.8646 High Similarity NPC473283
0.8646 High Similarity NPC475526
0.8646 High Similarity NPC329345
0.8636 High Similarity NPC195640
0.8632 High Similarity NPC282524
0.8621 High Similarity NPC139566
0.8617 High Similarity NPC252295
0.8587 High Similarity NPC299100
0.8571 High Similarity NPC473986
0.8571 High Similarity NPC474018
0.8571 High Similarity NPC218301
0.8523 High Similarity NPC323765
0.8511 High Similarity NPC108078
0.8511 High Similarity NPC292133
0.8495 Intermediate Similarity NPC180950
0.8495 Intermediate Similarity NPC139459
0.8469 Intermediate Similarity NPC469874
0.8462 Intermediate Similarity NPC161638
0.8462 Intermediate Similarity NPC471896
0.8438 Intermediate Similarity NPC118174
0.8427 Intermediate Similarity NPC264127
0.8404 Intermediate Similarity NPC111684
0.8404 Intermediate Similarity NPC58052
0.8404 Intermediate Similarity NPC307164
0.8391 Intermediate Similarity NPC100297
0.8387 Intermediate Similarity NPC38830
0.8387 Intermediate Similarity NPC477129
0.8387 Intermediate Similarity NPC477130
0.8387 Intermediate Similarity NPC474690
0.8384 Intermediate Similarity NPC473284
0.8352 Intermediate Similarity NPC475049
0.8352 Intermediate Similarity NPC50070
0.8352 Intermediate Similarity NPC73995
0.8352 Intermediate Similarity NPC474844
0.8333 Intermediate Similarity NPC470906
0.8316 Intermediate Similarity NPC23680
0.8316 Intermediate Similarity NPC226986
0.8316 Intermediate Similarity NPC253826
0.83 Intermediate Similarity NPC473482
0.83 Intermediate Similarity NPC475418
0.83 Intermediate Similarity NPC318363
0.8298 Intermediate Similarity NPC274417
0.8298 Intermediate Similarity NPC33473
0.8295 Intermediate Similarity NPC474790
0.8295 Intermediate Similarity NPC474976
0.8283 Intermediate Similarity NPC189863
0.8276 Intermediate Similarity NPC474955
0.8276 Intermediate Similarity NPC475665
0.8265 Intermediate Similarity NPC475050
0.8261 Intermediate Similarity NPC175628
0.8261 Intermediate Similarity NPC328141
0.8261 Intermediate Similarity NPC148414
0.8261 Intermediate Similarity NPC111585
0.8247 Intermediate Similarity NPC476223
0.8247 Intermediate Similarity NPC224720
0.8247 Intermediate Similarity NPC476240
0.8242 Intermediate Similarity NPC215831
0.8242 Intermediate Similarity NPC473879
0.8229 Intermediate Similarity NPC114274
0.8229 Intermediate Similarity NPC471582
0.8222 Intermediate Similarity NPC471042
0.8218 Intermediate Similarity NPC10064
0.8218 Intermediate Similarity NPC170221
0.8218 Intermediate Similarity NPC475065
0.8211 Intermediate Similarity NPC471039
0.8202 Intermediate Similarity NPC100391
0.82 Intermediate Similarity NPC329048
0.82 Intermediate Similarity NPC330011
0.8191 Intermediate Similarity NPC471040
0.8191 Intermediate Similarity NPC294266
0.8191 Intermediate Similarity NPC49670
0.8191 Intermediate Similarity NPC56525
0.8191 Intermediate Similarity NPC159410
0.8191 Intermediate Similarity NPC74751
0.8191 Intermediate Similarity NPC269729
0.8182 Intermediate Similarity NPC189616
0.8172 Intermediate Similarity NPC26888
0.8172 Intermediate Similarity NPC272746
0.8163 Intermediate Similarity NPC22388
0.8161 Intermediate Similarity NPC269791
0.8152 Intermediate Similarity NPC177141
0.8152 Intermediate Similarity NPC474679
0.8152 Intermediate Similarity NPC474889
0.8152 Intermediate Similarity NPC284561
0.8152 Intermediate Similarity NPC84271
0.8152 Intermediate Similarity NPC102414
0.8152 Intermediate Similarity NPC475921
0.8152 Intermediate Similarity NPC77168
0.8152 Intermediate Similarity NPC471043
0.8152 Intermediate Similarity NPC128496
0.8152 Intermediate Similarity NPC474704
0.8144 Intermediate Similarity NPC201406
0.8144 Intermediate Similarity NPC476274
0.8144 Intermediate Similarity NPC476303
0.8137 Intermediate Similarity NPC6206
0.8137 Intermediate Similarity NPC16270
0.8132 Intermediate Similarity NPC30421
0.8132 Intermediate Similarity NPC46912
0.8132 Intermediate Similarity NPC162107
0.8132 Intermediate Similarity NPC474684
0.8132 Intermediate Similarity NPC142361
0.8132 Intermediate Similarity NPC181327
0.8125 Intermediate Similarity NPC38530
0.8125 Intermediate Similarity NPC84335
0.8125 Intermediate Similarity NPC474785
0.8125 Intermediate Similarity NPC474938
0.8125 Intermediate Similarity NPC473456
0.8111 Intermediate Similarity NPC470574
0.8111 Intermediate Similarity NPC98270
0.8111 Intermediate Similarity NPC29447
0.8111 Intermediate Similarity NPC470223
0.8111 Intermediate Similarity NPC189311
0.8105 Intermediate Similarity NPC317586
0.8105 Intermediate Similarity NPC279974
0.8105 Intermediate Similarity NPC171395
0.8105 Intermediate Similarity NPC470016
0.8095 Intermediate Similarity NPC474796
0.8095 Intermediate Similarity NPC329866
0.8095 Intermediate Similarity NPC474797
0.8085 Intermediate Similarity NPC170220
0.8085 Intermediate Similarity NPC141497
0.8085 Intermediate Similarity NPC139692
0.8085 Intermediate Similarity NPC295643
0.8085 Intermediate Similarity NPC272075
0.8085 Intermediate Similarity NPC38232
0.8085 Intermediate Similarity NPC470224
0.8085 Intermediate Similarity NPC107674
0.8085 Intermediate Similarity NPC214756
0.8081 Intermediate Similarity NPC176883
0.8081 Intermediate Similarity NPC36321
0.8081 Intermediate Similarity NPC264048
0.8081 Intermediate Similarity NPC112009
0.8081 Intermediate Similarity NPC180204
0.8065 Intermediate Similarity NPC152467
0.8065 Intermediate Similarity NPC126993
0.8065 Intermediate Similarity NPC8062
0.8061 Intermediate Similarity NPC310981
0.8061 Intermediate Similarity NPC99411
0.8058 Intermediate Similarity NPC474315
0.8046 Intermediate Similarity NPC471475
0.8043 Intermediate Similarity NPC28227
0.8043 Intermediate Similarity NPC474845
0.8043 Intermediate Similarity NPC104560
0.8041 Intermediate Similarity NPC103051
0.8041 Intermediate Similarity NPC98868
0.8041 Intermediate Similarity NPC176845
0.8041 Intermediate Similarity NPC477813
0.8041 Intermediate Similarity NPC478056
0.8023 Intermediate Similarity NPC472300
0.8022 Intermediate Similarity NPC325594
0.8022 Intermediate Similarity NPC10005
0.8022 Intermediate Similarity NPC73038
0.8022 Intermediate Similarity NPC329943
0.8022 Intermediate Similarity NPC9892
0.8022 Intermediate Similarity NPC91525
0.8021 Intermediate Similarity NPC327788
0.802 Intermediate Similarity NPC44063
0.8 Intermediate Similarity NPC470697
0.8 Intermediate Similarity NPC84893
0.8 Intermediate Similarity NPC30486
0.8 Intermediate Similarity NPC166906
0.8 Intermediate Similarity NPC475509
0.8 Intermediate Similarity NPC124207
0.8 Intermediate Similarity NPC469406
0.7981 Intermediate Similarity NPC475970

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474842 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
0.8636 High Similarity NPD6684 Approved
0.8636 High Similarity NPD6409 Approved
0.8636 High Similarity NPD7521 Approved
0.8636 High Similarity NPD7146 Approved
0.8636 High Similarity NPD7334 Approved
0.8636 High Similarity NPD5330 Approved
0.8444 Intermediate Similarity NPD6672 Approved
0.8444 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.8444 Intermediate Similarity NPD5737 Approved
0.8444 Intermediate Similarity NPD6903 Approved
0.8191 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8191 Intermediate Similarity NPD7900 Approved
0.8191 Intermediate Similarity NPD7748 Approved
0.8172 Intermediate Similarity NPD6079 Approved
0.8132 Intermediate Similarity NPD3573 Approved
0.8119 Intermediate Similarity NPD6881 Approved
0.8119 Intermediate Similarity NPD6899 Approved
0.8105 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.8085 Intermediate Similarity NPD6399 Phase 3
0.8022 Intermediate Similarity NPD3618 Phase 1
0.802 Intermediate Similarity NPD5697 Approved
0.7979 Intermediate Similarity NPD7515 Phase 2
0.7979 Intermediate Similarity NPD5694 Approved
0.7979 Intermediate Similarity NPD6050 Approved
0.7978 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7961 Intermediate Similarity NPD7102 Approved
0.7961 Intermediate Similarity NPD6883 Approved
0.7961 Intermediate Similarity NPD7290 Approved
0.7957 Intermediate Similarity NPD6904 Approved
0.7957 Intermediate Similarity NPD6673 Approved
0.7957 Intermediate Similarity NPD5328 Approved
0.7957 Intermediate Similarity NPD6080 Approved
0.7941 Intermediate Similarity NPD6011 Approved
0.7938 Intermediate Similarity NPD7902 Approved
0.7921 Intermediate Similarity NPD5739 Approved
0.7921 Intermediate Similarity NPD7128 Approved
0.7921 Intermediate Similarity NPD6675 Approved
0.7921 Intermediate Similarity NPD6402 Approved
0.7912 Intermediate Similarity NPD1694 Approved
0.7885 Intermediate Similarity NPD6869 Approved
0.7885 Intermediate Similarity NPD6649 Approved
0.7885 Intermediate Similarity NPD6650 Approved
0.7885 Intermediate Similarity NPD6617 Approved
0.7885 Intermediate Similarity NPD6847 Approved
0.7885 Intermediate Similarity NPD8130 Phase 1
0.7872 Intermediate Similarity NPD5207 Approved
0.7872 Intermediate Similarity NPD5692 Phase 3
0.7864 Intermediate Similarity NPD6012 Approved
0.7864 Intermediate Similarity NPD6014 Approved
0.7864 Intermediate Similarity NPD6013 Approved
0.7857 Intermediate Similarity NPD7638 Approved
0.7835 Intermediate Similarity NPD5222 Approved
0.7835 Intermediate Similarity NPD5221 Approved
0.7835 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.781 Intermediate Similarity NPD6882 Approved
0.781 Intermediate Similarity NPD8297 Approved
0.7778 Intermediate Similarity NPD7640 Approved
0.7778 Intermediate Similarity NPD7639 Approved
0.7767 Intermediate Similarity NPD7320 Approved
0.7755 Intermediate Similarity NPD6084 Phase 2
0.7755 Intermediate Similarity NPD5173 Approved
0.7755 Intermediate Similarity NPD6083 Phase 2
0.7745 Intermediate Similarity NPD6008 Approved
0.7692 Intermediate Similarity NPD6372 Approved
0.7692 Intermediate Similarity NPD6373 Approved
0.7674 Intermediate Similarity NPD4058 Approved
0.767 Intermediate Similarity NPD5701 Approved
0.766 Intermediate Similarity NPD5208 Approved
0.7634 Intermediate Similarity NPD6098 Approved
0.7629 Intermediate Similarity NPD6001 Approved
0.7609 Intermediate Similarity NPD4786 Approved
0.7609 Intermediate Similarity NPD3666 Approved
0.7609 Intermediate Similarity NPD3665 Phase 1
0.7609 Intermediate Similarity NPD3668 Phase 3
0.7609 Intermediate Similarity NPD3133 Approved
0.7604 Intermediate Similarity NPD8034 Phase 2
0.7604 Intermediate Similarity NPD8035 Phase 2
0.7604 Intermediate Similarity NPD5693 Phase 1
0.7604 Intermediate Similarity NPD5281 Approved
0.7604 Intermediate Similarity NPD5284 Approved
0.76 Intermediate Similarity NPD5286 Approved
0.76 Intermediate Similarity NPD4696 Approved
0.76 Intermediate Similarity NPD5285 Approved
0.7593 Intermediate Similarity NPD6868 Approved
0.7582 Intermediate Similarity NPD3667 Approved
0.7551 Intermediate Similarity NPD5695 Phase 3
0.7547 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD4202 Approved
0.7525 Intermediate Similarity NPD5223 Approved
0.7523 Intermediate Similarity NPD7115 Discovery
0.75 Intermediate Similarity NPD5696 Approved
0.7475 Intermediate Similarity NPD4697 Phase 3
0.7455 Intermediate Similarity NPD6335 Approved
0.7451 Intermediate Similarity NPD5224 Approved
0.7451 Intermediate Similarity NPD5211 Phase 2
0.7451 Intermediate Similarity NPD5225 Approved
0.7451 Intermediate Similarity NPD5226 Approved
0.7451 Intermediate Similarity NPD4633 Approved
0.7447 Intermediate Similarity NPD5279 Phase 3
0.7447 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD4632 Approved
0.74 Intermediate Similarity NPD4755 Approved
0.7387 Intermediate Similarity NPD7101 Approved
0.7387 Intermediate Similarity NPD7100 Approved
0.7379 Intermediate Similarity NPD5175 Approved
0.7379 Intermediate Similarity NPD5174 Approved
0.7374 Intermediate Similarity NPD5654 Approved
0.7364 Intermediate Similarity NPD6317 Approved
0.7326 Intermediate Similarity NPD4691 Approved
0.7308 Intermediate Similarity NPD5141 Approved
0.7297 Intermediate Similarity NPD6314 Approved
0.7297 Intermediate Similarity NPD6313 Approved
0.7273 Intermediate Similarity NPD5733 Approved
0.7273 Intermediate Similarity NPD6274 Approved
0.7273 Intermediate Similarity NPD4687 Approved
0.7255 Intermediate Similarity NPD4700 Approved
0.7248 Intermediate Similarity NPD7094 Approved
0.7248 Intermediate Similarity NPD6858 Approved
0.7245 Intermediate Similarity NPD6411 Approved
0.7228 Intermediate Similarity NPD5959 Approved
0.7216 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD4753 Phase 2
0.7209 Intermediate Similarity NPD4137 Phase 3
0.7207 Intermediate Similarity NPD6009 Approved
0.7204 Intermediate Similarity NPD4221 Approved
0.7204 Intermediate Similarity NPD4223 Phase 3
0.72 Intermediate Similarity NPD4629 Approved
0.72 Intermediate Similarity NPD5210 Approved
0.717 Intermediate Similarity NPD6614 Approved
0.7168 Intermediate Similarity NPD6319 Approved
0.7158 Intermediate Similarity NPD5329 Approved
0.7157 Intermediate Similarity NPD4225 Approved
0.713 Intermediate Similarity NPD7604 Phase 2
0.7126 Intermediate Similarity NPD4747 Approved
0.7115 Intermediate Similarity NPD7632 Discontinued
0.7105 Intermediate Similarity NPD5983 Phase 2
0.7105 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD4730 Approved
0.7103 Intermediate Similarity NPD5168 Approved
0.7103 Intermediate Similarity NPD4729 Approved
0.7083 Intermediate Similarity NPD5690 Phase 2
0.7083 Intermediate Similarity NPD5280 Approved
0.7083 Intermediate Similarity NPD4694 Approved
0.7071 Intermediate Similarity NPD7637 Suspended
0.7069 Intermediate Similarity NPD7492 Approved
0.7053 Intermediate Similarity NPD4197 Approved
0.7048 Intermediate Similarity NPD6052 Approved
0.7048 Intermediate Similarity NPD4754 Approved
0.7045 Intermediate Similarity NPD5276 Approved
0.7045 Intermediate Similarity NPD5777 Approved
0.7041 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD6051 Approved
0.7041 Intermediate Similarity NPD6101 Approved
0.7021 Intermediate Similarity NPD5209 Approved
0.7018 Intermediate Similarity NPD6054 Approved
0.7009 Intermediate Similarity NPD6412 Phase 2
0.7009 Intermediate Similarity NPD6336 Discontinued
0.7009 Intermediate Similarity NPD6616 Approved
0.7 Intermediate Similarity NPD8039 Approved
0.6989 Remote Similarity NPD4695 Discontinued
0.6989 Remote Similarity NPD7525 Registered
0.6972 Remote Similarity NPD5250 Approved
0.6972 Remote Similarity NPD5248 Approved
0.6972 Remote Similarity NPD5169 Approved
0.6972 Remote Similarity NPD5249 Phase 3
0.6972 Remote Similarity NPD4634 Approved
0.6972 Remote Similarity NPD5247 Approved
0.6972 Remote Similarity NPD5135 Approved
0.6972 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6972 Remote Similarity NPD5251 Approved
0.697 Remote Similarity NPD5785 Approved
0.6961 Remote Similarity NPD7732 Phase 3
0.6957 Remote Similarity NPD3617 Approved
0.6957 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6908 Approved
0.6957 Remote Similarity NPD6909 Approved
0.6949 Remote Similarity NPD7078 Approved
0.6947 Remote Similarity NPD4788 Approved
0.6944 Remote Similarity NPD5128 Approved
0.6923 Remote Similarity NPD6117 Approved
0.6916 Remote Similarity NPD4767 Approved
0.6916 Remote Similarity NPD4768 Approved
0.6909 Remote Similarity NPD5217 Approved
0.6909 Remote Similarity NPD5216 Approved
0.6909 Remote Similarity NPD5127 Approved
0.6909 Remote Similarity NPD5215 Approved
0.6907 Remote Similarity NPD4689 Approved
0.6907 Remote Similarity NPD4693 Phase 3
0.6907 Remote Similarity NPD4138 Approved
0.6907 Remote Similarity NPD4690 Approved
0.6907 Remote Similarity NPD5205 Approved
0.6907 Remote Similarity NPD4688 Approved
0.6897 Remote Similarity NPD6370 Approved
0.6891 Remote Similarity NPD7736 Approved
0.6882 Remote Similarity NPD4195 Approved
0.6848 Remote Similarity NPD6116 Phase 1
0.6842 Remote Similarity NPD6435 Approved
0.6832 Remote Similarity NPD5779 Approved
0.6832 Remote Similarity NPD5778 Approved

Structure

External Identifiers

PubChem CID   44575709
ChEMBL   CHEMBL484834
ZINC  

Physicochemical Properties

Molecular Weight:  494.30
ALogP:  2.7659
MLogP:  4.32
XLogP:  5.511
# Rotatable Bonds:  15
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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