Natural Product: NPC250836

Natural Product ID:  NPC250836
Common Name:   Neroplofurol
IUPAC Name:   (1R,4S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
Synonyms:   neroplofurol
Molecular Formula:   C15H28O4
Standard InCHIKey:  HSXGLWCOJRXCCK-GBOPCIDUSA-N
Standard InCHI:  InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14-,15+/m1/s1
Canonical SMILES:  C=C[C@](CC[C@H]([C@]1(C)CC[C@@H](O1)C(O)(C)C)O)(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
NPO25695 Oplopanax horridus Species Araliaceae Eukaryota PMID[20218656]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 128 ug/ml 24180210

  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 NPC250836 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
0.8387 Intermediate Similarity NPC152438
0.8387 Intermediate Similarity NPC41180
0.7971 Intermediate Similarity NPC16964
0.7945 Intermediate Similarity NPC476703
0.7838 Intermediate Similarity NPC181838
0.7838 Intermediate Similarity NPC137345
0.7808 Intermediate Similarity NPC329626
0.7746 Intermediate Similarity NPC306085
0.7714 Intermediate Similarity NPC472947
0.7639 Intermediate Similarity NPC143576
0.7639 Intermediate Similarity NPC476709
0.76 Intermediate Similarity NPC3852
0.7568 Intermediate Similarity NPC170148
0.7568 Intermediate Similarity NPC293223
0.7534 Intermediate Similarity NPC190859
0.75 Intermediate Similarity NPC476701
0.7432 Intermediate Similarity NPC36479
0.7391 Intermediate Similarity NPC473722
0.7375 Intermediate Similarity NPC298595
0.7308 Intermediate Similarity NPC5361
0.7308 Intermediate Similarity NPC77003
0.7273 Intermediate Similarity NPC72755
0.7273 Intermediate Similarity NPC476367
0.725 Intermediate Similarity NPC3464
0.725 Intermediate Similarity NPC151176
0.725 Intermediate Similarity NPC475963
0.7246 Intermediate Similarity NPC476702
0.7231 Intermediate Similarity NPC24443
0.7222 Intermediate Similarity NPC304690
0.7222 Intermediate Similarity NPC74722
0.72 Intermediate Similarity NPC217725
0.7183 Intermediate Similarity NPC163290
0.7183 Intermediate Similarity NPC259299
0.7183 Intermediate Similarity NPC82337
0.7183 Intermediate Similarity NPC73603
0.716 Intermediate Similarity NPC196911
0.716 Intermediate Similarity NPC471379
0.7143 Intermediate Similarity NPC477089
0.7143 Intermediate Similarity NPC471200
0.7125 Intermediate Similarity NPC5958
0.7123 Intermediate Similarity NPC129630
0.7108 Intermediate Similarity NPC231784
0.7105 Intermediate Similarity NPC236228
0.7105 Intermediate Similarity NPC256720
0.7089 Intermediate Similarity NPC118116
0.7083 Intermediate Similarity NPC305698
0.7083 Intermediate Similarity NPC471472
0.7083 Intermediate Similarity NPC473294
0.7077 Intermediate Similarity NPC227135
0.7042 Intermediate Similarity NPC311736
0.7042 Intermediate Similarity NPC267027
0.7037 Intermediate Similarity NPC474780
0.7 Intermediate Similarity NPC477390
0.7 Intermediate Similarity NPC300593
0.7 Intermediate Similarity NPC103171
0.7 Intermediate Similarity NPC477385
0.6974 Remote Similarity NPC12696
0.6962 Remote Similarity NPC76054
0.6962 Remote Similarity NPC472948
0.6957 Remote Similarity NPC172622
0.6923 Remote Similarity NPC475980
0.6923 Remote Similarity NPC68119
0.6923 Remote Similarity NPC13823
0.6914 Remote Similarity NPC477978
0.6914 Remote Similarity NPC239308
0.6914 Remote Similarity NPC260852
0.6914 Remote Similarity NPC231601
0.6905 Remote Similarity NPC228415
0.6905 Remote Similarity NPC87189
0.6867 Remote Similarity NPC475019
0.6867 Remote Similarity NPC475684
0.6867 Remote Similarity NPC321812
0.6867 Remote Similarity NPC311163
0.6867 Remote Similarity NPC247826
0.6867 Remote Similarity NPC322922
0.6867 Remote Similarity NPC474949
0.6866 Remote Similarity NPC322148
0.686 Remote Similarity NPC208839
0.6857 Remote Similarity NPC50435
0.6842 Remote Similarity NPC474280
0.6835 Remote Similarity NPC86971
0.6825 Remote Similarity NPC131623
0.6824 Remote Similarity NPC115607
0.6824 Remote Similarity NPC133450
0.6812 Remote Similarity NPC469694
0.6812 Remote Similarity NPC258788
0.6795 Remote Similarity NPC474278
0.6795 Remote Similarity NPC40049
0.6786 Remote Similarity NPC186148
0.6786 Remote Similarity NPC44538
0.6782 Remote Similarity NPC475912
0.6761 Remote Similarity NPC31496
0.6757 Remote Similarity NPC329989
0.6757 Remote Similarity NPC253123
0.6757 Remote Similarity NPC239373
0.675 Remote Similarity NPC471266
0.675 Remote Similarity NPC95124
0.675 Remote Similarity NPC236707
0.6747 Remote Similarity NPC329749
0.6747 Remote Similarity NPC470175
0.6747 Remote Similarity NPC149725
0.6747 Remote Similarity NPC304509
0.6747 Remote Similarity NPC47958
0.6747 Remote Similarity NPC471494
0.6744 Remote Similarity NPC476004
0.6744 Remote Similarity NPC312471
0.6744 Remote Similarity NPC177668
0.6744 Remote Similarity NPC471378
0.6744 Remote Similarity NPC474761
0.6744 Remote Similarity NPC197107
0.6714 Remote Similarity NPC475807
0.6712 Remote Similarity NPC33583
0.6712 Remote Similarity NPC161612
0.6707 Remote Similarity NPC185605
0.6706 Remote Similarity NPC177629
0.6706 Remote Similarity NPC58219
0.6706 Remote Similarity NPC309656
0.6706 Remote Similarity NPC92370
0.6706 Remote Similarity NPC476724
0.6706 Remote Similarity NPC202672
0.6706 Remote Similarity NPC75443
0.6706 Remote Similarity NPC476723
0.6706 Remote Similarity NPC470260
0.6705 Remote Similarity NPC81386
0.6705 Remote Similarity NPC474035
0.6667 Remote Similarity NPC477389
0.6667 Remote Similarity NPC476015
0.6667 Remote Similarity NPC474762
0.6667 Remote Similarity NPC12172
0.6667 Remote Similarity NPC472379
0.6667 Remote Similarity NPC471781
0.6667 Remote Similarity NPC268111
0.6667 Remote Similarity NPC149018
0.6667 Remote Similarity NPC246621
0.6667 Remote Similarity NPC30515
0.6667 Remote Similarity NPC476705
0.6667 Remote Similarity NPC477387
0.6667 Remote Similarity NPC471270
0.6667 Remote Similarity NPC208886
0.6667 Remote Similarity NPC126969
0.6667 Remote Similarity NPC229655
0.6667 Remote Similarity NPC171484
0.6667 Remote Similarity NPC184463
0.6667 Remote Similarity NPC120446
0.6667 Remote Similarity NPC472468
0.6629 Remote Similarity NPC36954
0.6629 Remote Similarity NPC14961
0.6629 Remote Similarity NPC270013
0.6628 Remote Similarity NPC299527
0.6628 Remote Similarity NPC92974
0.6628 Remote Similarity NPC161560
0.6628 Remote Similarity NPC49783
0.6628 Remote Similarity NPC473564
0.6628 Remote Similarity NPC291875
0.6628 Remote Similarity NPC307411
0.6628 Remote Similarity NPC97103
0.6627 Remote Similarity NPC186155
0.6627 Remote Similarity NPC83702
0.6627 Remote Similarity NPC160517
0.6627 Remote Similarity NPC78673
0.6625 Remote Similarity NPC291260
0.6625 Remote Similarity NPC475210
0.6623 Remote Similarity NPC24590
0.6623 Remote Similarity NPC471525
0.662 Remote Similarity NPC473508
0.6618 Remote Similarity NPC474577
0.6618 Remote Similarity NPC52012
0.6591 Remote Similarity NPC475788
0.6591 Remote Similarity NPC179746
0.6591 Remote Similarity NPC81419
0.6591 Remote Similarity NPC212486
0.6588 Remote Similarity NPC179659
0.6588 Remote Similarity NPC477386
0.6588 Remote Similarity NPC476948
0.6588 Remote Similarity NPC477388
0.6585 Remote Similarity NPC474252
0.6585 Remote Similarity NPC472465
0.6582 Remote Similarity NPC84360
0.6579 Remote Similarity NPC470173
0.6579 Remote Similarity NPC474590
0.6571 Remote Similarity NPC475412
0.6567 Remote Similarity NPC281590
0.6556 Remote Similarity NPC473333
0.6552 Remote Similarity NPC474323
0.6552 Remote Similarity NPC478003
0.6552 Remote Similarity NPC472466
0.6552 Remote Similarity NPC3952
0.6552 Remote Similarity NPC51004
0.6552 Remote Similarity NPC261990
0.6552 Remote Similarity NPC206614
0.6552 Remote Similarity NPC473448
0.6552 Remote Similarity NPC158388
0.6552 Remote Similarity NPC478004
0.6552 Remote Similarity NPC191323
0.6552 Remote Similarity NPC474249
0.6548 Remote Similarity NPC290731
0.6543 Remote Similarity NPC100697
0.6538 Remote Similarity NPC81052
0.6533 Remote Similarity NPC234511
0.6528 Remote Similarity NPC199937

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250836 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
0.6588 Remote Similarity NPD7524 Approved
0.6429 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7838 Discovery
0.6338 Remote Similarity NPD1145 Discontinued
0.631 Remote Similarity NPD6695 Phase 3
0.6301 Remote Similarity NPD371 Approved
0.6292 Remote Similarity NPD7983 Approved
0.6279 Remote Similarity NPD4249 Approved
0.625 Remote Similarity NPD368 Approved
0.6207 Remote Similarity NPD4251 Approved
0.6207 Remote Similarity NPD4250 Approved
0.6105 Remote Similarity NPD5344 Discontinued
0.6023 Remote Similarity NPD7750 Discontinued
0.6 Remote Similarity NPD6698 Approved
0.6 Remote Similarity NPD2267 Suspended
0.6 Remote Similarity NPD46 Approved
0.5952 Remote Similarity NPD6931 Approved
0.5952 Remote Similarity NPD4819 Approved
0.5952 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5952 Remote Similarity NPD4822 Approved
0.5952 Remote Similarity NPD4820 Approved
0.5952 Remote Similarity NPD6930 Phase 2
0.5952 Remote Similarity NPD4821 Approved
0.5895 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5882 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5857 Remote Similarity NPD342 Phase 1
0.5854 Remote Similarity NPD6933 Approved
0.5833 Remote Similarity NPD6929 Approved
0.5823 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5806 Remote Similarity NPD5282 Discontinued
0.5765 Remote Similarity NPD7514 Phase 3
0.5765 Remote Similarity NPD7332 Phase 2
0.5761 Remote Similarity NPD7087 Discontinued
0.5747 Remote Similarity NPD7154 Phase 3
0.5714 Remote Similarity NPD4268 Approved
0.5714 Remote Similarity NPD8957 Approved
0.5714 Remote Similarity NPD7145 Approved
0.5714 Remote Similarity NPD4271 Approved
0.5679 Remote Similarity NPD4732 Discontinued
0.567 Remote Similarity NPD6648 Approved
0.5652 Remote Similarity NPD3168 Discontinued
0.5644 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5632 Remote Similarity NPD6435 Approved
0.5631 Remote Similarity NPD6371 Approved
0.5625 Remote Similarity NPD9006 Approved
0.5618 Remote Similarity NPD6893 Approved
0.5618 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5616 Remote Similarity NPD585 Clinical (unspecified phase)
0.561 Remote Similarity NPD1811 Approved
0.561 Remote Similarity NPD6924 Approved
0.561 Remote Similarity NPD1810 Approved
0.561 Remote Similarity NPD6926 Approved

Structure

External Identifiers

PubChem CID   46886833
ChEMBL   CHEMBL1095922
ZINC  

Physicochemical Properties

Molecular Weight:  272.20
ALogP:  -0.0898
MLogP:  2.67
XLogP:  1.348
# Rotatable Bonds:  13
Polar Surface Area:  69.92
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  19

Download Data

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