Natural Product: NPC31496

Natural Product ID:  NPC31496
Common Name:   (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-Methylbut-3-En-2-Yloxy)Oxane-3,4,5-Triol
IUPAC Name:   (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C11H20O6
Standard InCHIKey:  ZEGGZNOPAPRAIG-SPFKKGSWSA-N
Standard InCHI:  InChI=1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OC(C=C)(C)C)[C@@H]([C@H]([C@@H]1O)O)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
NPO12323 Bos taurus Species Bovidae Eukaryota TCMID*
NPO17393 Bubalus bubalis Species Bovidae Eukaryota TCMID*
NPO9588 Atelopus chiriquiensis Species Bufonidae Eukaryota UNPD*
NPO1287 Coriaria nepalensis Species Coriariaceae Eukaryota UNPD*
NPO9474 Clausena pentaphylla Species Rutaceae Eukaryota UNPD*
NPO5848 Pimpinella nudicaulis Species Apiaceae Eukaryota UNPD*
NPO16239 Rhodiola rosea Species Crassulaceae Eukaryota UNPD*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TCM_Taiwan*
NPO25200 Takifugu niphobles Species Tetraodontidae Eukaryota UNPD*
NPO22493 Xenia crassa Species Xeniidae Eukaryota UNPD*
NPO5594 Notholaena nivea Species Pteridaceae Eukaryota UNPD*
NPO22230 Rhodiola crenulata Species Crassulaceae Eukaryota TCMID*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota TCMID*
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT864 Individual Protein Lethal(3)malignant brain tumor-like protein 1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 32642.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 9285 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 1000 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 14715.7 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency 31622.8 nM PubChem BioAssay data set

  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 NPC31496 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
0.8548 High Similarity NPC155457
0.8507 High Similarity NPC474078
0.8438 Intermediate Similarity NPC13143
0.8438 Intermediate Similarity NPC294813
0.8429 Intermediate Similarity NPC229655
0.8143 Intermediate Similarity NPC472173
0.8143 Intermediate Similarity NPC472174
0.803 Intermediate Similarity NPC147292
0.8 Intermediate Similarity NPC132938
0.8 Intermediate Similarity NPC277570
0.7966 Intermediate Similarity NPC233726
0.7966 Intermediate Similarity NPC23134
0.7966 Intermediate Similarity NPC124963
0.7778 Intermediate Similarity NPC219040
0.7667 Intermediate Similarity NPC326533
0.7627 Intermediate Similarity NPC157193
0.7627 Intermediate Similarity NPC282143
0.7627 Intermediate Similarity NPC42503
0.7627 Intermediate Similarity NPC299781
0.7581 Intermediate Similarity NPC303727
0.7564 Intermediate Similarity NPC475035
0.7538 Intermediate Similarity NPC143326
0.75 Intermediate Similarity NPC163362
0.75 Intermediate Similarity NPC127295
0.7458 Intermediate Similarity NPC14144
0.7432 Intermediate Similarity NPC326661
0.7424 Intermediate Similarity NPC472026
0.7419 Intermediate Similarity NPC323361
0.7419 Intermediate Similarity NPC269166
0.7419 Intermediate Similarity NPC157514
0.7419 Intermediate Similarity NPC130683
0.7419 Intermediate Similarity NPC107914
0.7419 Intermediate Similarity NPC89145
0.7419 Intermediate Similarity NPC165198
0.7419 Intermediate Similarity NPC58629
0.7419 Intermediate Similarity NPC242073
0.7419 Intermediate Similarity NPC246558
0.7419 Intermediate Similarity NPC67660
0.7419 Intermediate Similarity NPC145112
0.7403 Intermediate Similarity NPC469469
0.7344 Intermediate Similarity NPC148424
0.7342 Intermediate Similarity NPC266718
0.7308 Intermediate Similarity NPC251026
0.7288 Intermediate Similarity NPC321087
0.7288 Intermediate Similarity NPC277475
0.7284 Intermediate Similarity NPC475037
0.7284 Intermediate Similarity NPC125142
0.726 Intermediate Similarity NPC55652
0.725 Intermediate Similarity NPC470658
0.725 Intermediate Similarity NPC34581
0.7231 Intermediate Similarity NPC472025
0.7215 Intermediate Similarity NPC142111
0.7215 Intermediate Similarity NPC473315
0.7213 Intermediate Similarity NPC323574
0.7125 Intermediate Similarity NPC473308
0.7121 Intermediate Similarity NPC320032
0.7121 Intermediate Similarity NPC322855
0.7119 Intermediate Similarity NPC73906
0.7119 Intermediate Similarity NPC92246
0.7119 Intermediate Similarity NPC285364
0.7119 Intermediate Similarity NPC176017
0.7119 Intermediate Similarity NPC289758
0.7119 Intermediate Similarity NPC199857
0.7119 Intermediate Similarity NPC69445
0.7119 Intermediate Similarity NPC165846
0.7119 Intermediate Similarity NPC21209
0.7119 Intermediate Similarity NPC255377
0.7105 Intermediate Similarity NPC110813
0.7073 Intermediate Similarity NPC118077
0.7073 Intermediate Similarity NPC475186
0.7051 Intermediate Similarity NPC100697
0.7049 Intermediate Similarity NPC82512
0.7037 Intermediate Similarity NPC73166
0.7037 Intermediate Similarity NPC470124
0.7037 Intermediate Similarity NPC475034
0.7024 Intermediate Similarity NPC261990
0.7024 Intermediate Similarity NPC474249
0.7013 Intermediate Similarity NPC133377
0.6988 Remote Similarity NPC248312
0.6962 Remote Similarity NPC280367
0.6951 Remote Similarity NPC171484
0.6951 Remote Similarity NPC149018
0.6951 Remote Similarity NPC208473
0.6914 Remote Similarity NPC98276
0.6914 Remote Similarity NPC259296
0.6912 Remote Similarity NPC477762
0.6912 Remote Similarity NPC477755
0.6912 Remote Similarity NPC477750
0.6912 Remote Similarity NPC477763
0.6912 Remote Similarity NPC477753
0.6912 Remote Similarity NPC477757
0.6905 Remote Similarity NPC477748
0.6905 Remote Similarity NPC249408
0.6905 Remote Similarity NPC104129
0.6905 Remote Similarity NPC285588
0.6875 Remote Similarity NPC20072
0.6866 Remote Similarity NPC290179
0.6866 Remote Similarity NPC41180
0.6866 Remote Similarity NPC34877
0.6866 Remote Similarity NPC317023
0.6866 Remote Similarity NPC152438
0.686 Remote Similarity NPC474792
0.686 Remote Similarity NPC91654
0.686 Remote Similarity NPC67398
0.686 Remote Similarity NPC474835
0.6824 Remote Similarity NPC118078
0.6824 Remote Similarity NPC327253
0.6824 Remote Similarity NPC202886
0.6824 Remote Similarity NPC117596
0.6786 Remote Similarity NPC470137
0.678 Remote Similarity NPC70756
0.678 Remote Similarity NPC320240
0.6761 Remote Similarity NPC250836
0.675 Remote Similarity NPC21693
0.675 Remote Similarity NPC236649
0.6744 Remote Similarity NPC110072
0.6744 Remote Similarity NPC472125
0.6744 Remote Similarity NPC472124
0.6744 Remote Similarity NPC472126
0.6744 Remote Similarity NPC477749
0.6744 Remote Similarity NPC289361
0.6721 Remote Similarity NPC230789
0.6721 Remote Similarity NPC252918
0.6714 Remote Similarity NPC325773
0.6709 Remote Similarity NPC179933
0.6707 Remote Similarity NPC136699
0.6707 Remote Similarity NPC220167
0.6707 Remote Similarity NPC288471
0.6706 Remote Similarity NPC309310
0.6706 Remote Similarity NPC93190
0.6667 Remote Similarity NPC320089
0.6667 Remote Similarity NPC477752
0.6667 Remote Similarity NPC477751
0.6667 Remote Similarity NPC477756
0.6667 Remote Similarity NPC61201
0.6667 Remote Similarity NPC280390
0.6667 Remote Similarity NPC320552
0.6667 Remote Similarity NPC477764
0.6628 Remote Similarity NPC303451
0.6628 Remote Similarity NPC6414
0.6628 Remote Similarity NPC473311
0.6628 Remote Similarity NPC307699
0.6627 Remote Similarity NPC477746
0.6627 Remote Similarity NPC477747
0.661 Remote Similarity NPC291502
0.661 Remote Similarity NPC86191
0.661 Remote Similarity NPC134252
0.661 Remote Similarity NPC213159
0.661 Remote Similarity NPC317182
0.661 Remote Similarity NPC298699
0.6591 Remote Similarity NPC2003
0.6591 Remote Similarity NPC294293
0.6591 Remote Similarity NPC25701
0.6588 Remote Similarity NPC148534
0.6585 Remote Similarity NPC2379
0.6585 Remote Similarity NPC470313
0.6585 Remote Similarity NPC473500
0.6585 Remote Similarity NPC31019
0.6585 Remote Similarity NPC38295
0.6585 Remote Similarity NPC106912
0.6585 Remote Similarity NPC27314
0.6585 Remote Similarity NPC156089
0.6585 Remote Similarity NPC263087
0.6575 Remote Similarity NPC477754
0.6575 Remote Similarity NPC477759
0.6575 Remote Similarity NPC477760
0.6575 Remote Similarity NPC477761
0.6575 Remote Similarity NPC477758
0.6556 Remote Similarity NPC125551
0.6556 Remote Similarity NPC239547
0.6556 Remote Similarity NPC155319
0.6556 Remote Similarity NPC96597
0.6556 Remote Similarity NPC91197
0.6556 Remote Similarity NPC309503
0.6552 Remote Similarity NPC473150
0.6552 Remote Similarity NPC274274
0.6552 Remote Similarity NPC9447
0.6552 Remote Similarity NPC294643
0.6552 Remote Similarity NPC469410
0.6528 Remote Similarity NPC471761
0.6528 Remote Similarity NPC76881
0.6528 Remote Similarity NPC476586
0.6528 Remote Similarity NPC190418
0.6528 Remote Similarity NPC471760
0.6528 Remote Similarity NPC12040
0.6517 Remote Similarity NPC101051
0.6512 Remote Similarity NPC50464
0.6512 Remote Similarity NPC22918
0.65 Remote Similarity NPC321728
0.6486 Remote Similarity NPC473294
0.6486 Remote Similarity NPC471472
0.6484 Remote Similarity NPC81483
0.6484 Remote Similarity NPC312325
0.6484 Remote Similarity NPC169468
0.6484 Remote Similarity NPC307517
0.6484 Remote Similarity NPC61630
0.6479 Remote Similarity NPC476584
0.6479 Remote Similarity NPC268243
0.6477 Remote Similarity NPC238090
0.6477 Remote Similarity NPC472196

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC31496 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
0.7667 Intermediate Similarity NPD904 Phase 3
0.7667 Intermediate Similarity NPD905 Approved
0.7419 Intermediate Similarity NPD893 Approved
0.7419 Intermediate Similarity NPD887 Approved
0.7419 Intermediate Similarity NPD895 Approved
0.7419 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD889 Approved
0.7419 Intermediate Similarity NPD892 Phase 3
0.7419 Intermediate Similarity NPD888 Phase 3
0.7419 Intermediate Similarity NPD894 Approved
0.7419 Intermediate Similarity NPD891 Phase 3
0.7258 Intermediate Similarity NPD2269 Approved
0.7119 Intermediate Similarity NPD8993 Phase 1
0.7119 Intermediate Similarity NPD9000 Phase 3
0.7119 Intermediate Similarity NPD8997 Approved
0.7119 Intermediate Similarity NPD8998 Phase 2
0.7119 Intermediate Similarity NPD8999 Phase 3
0.6885 Remote Similarity NPD8965 Approved
0.6885 Remote Similarity NPD8966 Approved
0.6818 Remote Similarity NPD2267 Suspended
0.6667 Remote Similarity NPD6123 Approved
0.661 Remote Similarity NPD8788 Approved
0.6479 Remote Similarity NPD847 Phase 1
0.6364 Remote Similarity NPD9036 Phase 3
0.6364 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6269 Remote Similarity NPD7346 Approved
0.625 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6232 Remote Similarity NPD369 Approved
0.623 Remote Similarity NPD9006 Approved
0.6164 Remote Similarity NPD1457 Discontinued
0.6133 Remote Similarity NPD896 Approved
0.6133 Remote Similarity NPD897 Approved
0.6133 Remote Similarity NPD898 Approved
0.5915 Remote Similarity NPD585 Clinical (unspecified phase)
0.5873 Remote Similarity NPD9218 Clinical (unspecified phase)
0.5873 Remote Similarity NPD9219 Approved
0.5789 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5781 Remote Similarity NPD8994 Approved
0.575 Remote Similarity NPD3181 Approved
0.5714 Remote Similarity NPD6698 Approved
0.5714 Remote Similarity NPD885 Approved
0.5714 Remote Similarity NPD884 Clinical (unspecified phase)
0.5714 Remote Similarity NPD46 Approved
0.5696 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5679 Remote Similarity NPD1810 Approved
0.5679 Remote Similarity NPD1811 Approved
0.5644 Remote Similarity NPD6686 Approved
0.56 Remote Similarity NPD8961 Approved

Structure

External Identifiers

PubChem CID   5316128
ChEMBL   CHEMBL1395434
ZINC  

Physicochemical Properties

Molecular Weight:  248.13
ALogP:  -0.9056
MLogP:  2.01
XLogP:  -0.356
# Rotatable Bonds:  10
Polar Surface Area:  99.38
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs