Natural Product: NPC219969

Natural Product ID:  NPC219969
Common Name:   5-Methylfurfural
IUPAC Name:   5-methylfuran-2-carbaldehyde
Synonyms:  
Molecular Formula:   C6H6O2
Standard InCHIKey:  OUDFNZMQXZILJD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Canonical SMILES:  Cc1ccc(o1)C=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
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO2943 Sraitia grosvenorii NA NA NA TM-MC*
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*
NPO28679 Prunus mume Species Rosaceae Eukaryota TCMID*
NPO2028 Campsis grandiflora Species Bignoniaceae Eukaryota TCMID*
NPO20513 Codium fragile Species Codiaceae Eukaryota TCMID*
NPO14992 Prunus persica Species Rosaceae Eukaryota TCMID*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO20513 Codium fragile Species Codiaceae Eukaryota TCM_Taiwan*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCM_Taiwan*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO29643 Mume fructus NA NA NA TCMSP*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO7727 Momordicae fructus NA NA NA TCMSP*
NPO8381 Curculiginis rhizome NA NA NA TCMSP*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota TM-MC*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TM-MC*
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota TM-MC*
NPO15890 Actaea cimicifuga Species Ranunculaceae Eukaryota TM-MC*
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota TM-MC*
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota TM-MC*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 = 45.7 ug/ml 23136941

  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 NPC219969 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
0.9495 High Similarity NPC217226
0.9314 High Similarity NPC298087
0.901 High Similarity NPC156768
0.899 High Similarity NPC146316
0.8909 High Similarity NPC107482
0.8785 High Similarity NPC229387
0.86 High Similarity NPC233791
0.8585 High Similarity NPC42471
0.8545 High Similarity NPC311987
0.8519 High Similarity NPC209111
0.8482 Intermediate Similarity NPC328451
0.8421 Intermediate Similarity NPC244293
0.8362 Intermediate Similarity NPC272487
0.8142 Intermediate Similarity NPC292036
0.8 Intermediate Similarity NPC476014
0.8 Intermediate Similarity NPC476031
0.7934 Intermediate Similarity NPC52035
0.7913 Intermediate Similarity NPC205523
0.7863 Intermediate Similarity NPC21831
0.7863 Intermediate Similarity NPC187547
0.7845 Intermediate Similarity NPC474987
0.7778 Intermediate Similarity NPC312525
0.7778 Intermediate Similarity NPC217180
0.7724 Intermediate Similarity NPC184391
0.7712 Intermediate Similarity NPC254958
0.7712 Intermediate Similarity NPC291619
0.7672 Intermediate Similarity NPC252004
0.76 Intermediate Similarity NPC50583
0.7563 Intermediate Similarity NPC206007
0.7522 Intermediate Similarity NPC140688
0.75 Intermediate Similarity NPC244862
0.75 Intermediate Similarity NPC22678
0.75 Intermediate Similarity NPC67345
0.748 Intermediate Similarity NPC118853
0.7458 Intermediate Similarity NPC11821
0.7456 Intermediate Similarity NPC471521
0.7456 Intermediate Similarity NPC473356
0.7414 Intermediate Similarity NPC57879
0.7395 Intermediate Similarity NPC76844
0.7391 Intermediate Similarity NPC177331
0.7355 Intermediate Similarity NPC4898
0.7355 Intermediate Similarity NPC137710
0.7333 Intermediate Similarity NPC131801
0.7333 Intermediate Similarity NPC227660
0.7317 Intermediate Similarity NPC270807
0.7317 Intermediate Similarity NPC174915
0.7311 Intermediate Similarity NPC28054
0.7302 Intermediate Similarity NPC141059
0.7287 Intermediate Similarity NPC473982
0.728 Intermediate Similarity NPC471074
0.728 Intermediate Similarity NPC473885
0.7265 Intermediate Similarity NPC105249
0.725 Intermediate Similarity NPC45536
0.7222 Intermediate Similarity NPC83301
0.7218 Intermediate Similarity NPC177262
0.7213 Intermediate Similarity NPC473969
0.7203 Intermediate Similarity NPC1811
0.7203 Intermediate Similarity NPC26157
0.72 Intermediate Similarity NPC141252
0.72 Intermediate Similarity NPC11799
0.7179 Intermediate Similarity NPC183648
0.7172 Intermediate Similarity NPC225539
0.7154 Intermediate Similarity NPC471817
0.7131 Intermediate Similarity NPC243704
0.7119 Intermediate Similarity NPC23332
0.7119 Intermediate Similarity NPC54626
0.7111 Intermediate Similarity NPC148374
0.7107 Intermediate Similarity NPC316062
0.7107 Intermediate Similarity NPC79202
0.7107 Intermediate Similarity NPC470860
0.7107 Intermediate Similarity NPC59035
0.7097 Intermediate Similarity NPC115859
0.7087 Intermediate Similarity NPC470858
0.708 Intermediate Similarity NPC27220
0.7077 Intermediate Similarity NPC475092
0.7063 Intermediate Similarity NPC188377
0.7063 Intermediate Similarity NPC65735
0.7054 Intermediate Similarity NPC59502
0.7045 Intermediate Similarity NPC200718
0.7037 Intermediate Similarity NPC265181
0.7008 Intermediate Similarity NPC474829
0.7 Intermediate Similarity NPC53953
0.696 Remote Similarity NPC1848
0.696 Remote Similarity NPC79557
0.696 Remote Similarity NPC474136
0.696 Remote Similarity NPC97566
0.6957 Remote Similarity NPC110305
0.6953 Remote Similarity NPC216810
0.6953 Remote Similarity NPC473626
0.6947 Remote Similarity NPC477645
0.694 Remote Similarity NPC303217
0.6929 Remote Similarity NPC478166
0.6917 Remote Similarity NPC106247
0.6911 Remote Similarity NPC208906
0.6911 Remote Similarity NPC144745
0.6906 Remote Similarity NPC218712
0.6906 Remote Similarity NPC261733
0.6906 Remote Similarity NPC267004
0.6906 Remote Similarity NPC307346
0.6905 Remote Similarity NPC263870
0.6905 Remote Similarity NPC289911
0.6905 Remote Similarity NPC283284
0.6899 Remote Similarity NPC474830
0.6885 Remote Similarity NPC150895
0.688 Remote Similarity NPC474817
0.688 Remote Similarity NPC246214
0.6875 Remote Similarity NPC471559
0.687 Remote Similarity NPC66246
0.687 Remote Similarity NPC939
0.687 Remote Similarity NPC170546
0.6861 Remote Similarity NPC325857
0.6861 Remote Similarity NPC473983
0.6861 Remote Similarity NPC201370
0.6861 Remote Similarity NPC282973
0.6857 Remote Similarity NPC114513
0.6857 Remote Similarity NPC245522
0.6857 Remote Similarity NPC195920
0.6855 Remote Similarity NPC87466
0.6855 Remote Similarity NPC152159
0.685 Remote Similarity NPC476351
0.685 Remote Similarity NPC69403
0.685 Remote Similarity NPC475818
0.685 Remote Similarity NPC291189
0.6825 Remote Similarity NPC295317
0.6818 Remote Similarity NPC282230
0.6818 Remote Similarity NPC183348
0.6809 Remote Similarity NPC475864
0.6794 Remote Similarity NPC208389
0.6788 Remote Similarity NPC107571
0.6786 Remote Similarity NPC117674
0.6783 Remote Similarity NPC2063
0.6781 Remote Similarity NPC41719
0.6774 Remote Similarity NPC469954
0.6772 Remote Similarity NPC471549
0.6772 Remote Similarity NPC473379
0.6769 Remote Similarity NPC473355
0.6769 Remote Similarity NPC471501
0.6769 Remote Similarity NPC237868
0.6769 Remote Similarity NPC471554
0.6769 Remote Similarity NPC137570
0.6769 Remote Similarity NPC471573
0.6769 Remote Similarity NPC246392
0.6767 Remote Similarity NPC470977
0.6767 Remote Similarity NPC15083
0.6767 Remote Similarity NPC196979
0.6767 Remote Similarity NPC470976
0.6765 Remote Similarity NPC307401
0.6765 Remote Similarity NPC473268
0.6765 Remote Similarity NPC170604
0.6765 Remote Similarity NPC215109
0.6763 Remote Similarity NPC263337
0.6761 Remote Similarity NPC190572
0.6754 Remote Similarity NPC132725
0.6748 Remote Similarity NPC220540
0.6744 Remote Similarity NPC75557
0.6744 Remote Similarity NPC221798
0.6744 Remote Similarity NPC71274
0.6742 Remote Similarity NPC21460
0.6742 Remote Similarity NPC45947
0.6741 Remote Similarity NPC209858
0.6741 Remote Similarity NPC265793
0.6739 Remote Similarity NPC473681
0.6739 Remote Similarity NPC218204
0.6739 Remote Similarity NPC61157
0.6738 Remote Similarity NPC93241
0.6738 Remote Similarity NPC27798
0.6721 Remote Similarity NPC279916
0.6718 Remote Similarity NPC26532
0.6718 Remote Similarity NPC329707
0.6716 Remote Similarity NPC470859
0.6716 Remote Similarity NPC293253
0.6715 Remote Similarity NPC472376
0.6715 Remote Similarity NPC130976
0.6715 Remote Similarity NPC29638
0.6714 Remote Similarity NPC22248
0.6713 Remote Similarity NPC198427
0.6713 Remote Similarity NPC474220
0.6713 Remote Similarity NPC474255
0.6713 Remote Similarity NPC471618
0.6696 Remote Similarity NPC13755
0.6692 Remote Similarity NPC329922
0.6692 Remote Similarity NPC298268
0.6692 Remote Similarity NPC81912
0.6692 Remote Similarity NPC120066
0.6692 Remote Similarity NPC329694
0.6692 Remote Similarity NPC474260
0.6692 Remote Similarity NPC136340
0.6691 Remote Similarity NPC217914
0.6691 Remote Similarity NPC248795
0.669 Remote Similarity NPC233763
0.6667 Remote Similarity NPC88958
0.6667 Remote Similarity NPC475904
0.6667 Remote Similarity NPC192069
0.6667 Remote Similarity NPC243269
0.6667 Remote Similarity NPC178382
0.6667 Remote Similarity NPC202260
0.6667 Remote Similarity NPC474270
0.6644 Remote Similarity NPC471613
0.6644 Remote Similarity NPC473368
0.6643 Remote Similarity NPC281398

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC219969 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
0.8909 High Similarity NPD9092 Discovery
0.7642 Intermediate Similarity NPD1049 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1471 Phase 3
0.7 Intermediate Similarity NPD9069 Phase 1
0.7 Intermediate Similarity NPD1241 Discontinued
0.6641 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6549 Remote Similarity NPD643 Clinical (unspecified phase)
0.6547 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6513 Remote Similarity NPD1247 Approved
0.6471 Remote Similarity NPD3140 Approved
0.6471 Remote Similarity NPD3142 Approved
0.6466 Remote Similarity NPD9494 Approved
0.6462 Remote Similarity NPD3972 Approved
0.6458 Remote Similarity NPD642 Clinical (unspecified phase)
0.6429 Remote Similarity NPD2344 Approved
0.6429 Remote Similarity NPD9365 Approved
0.6391 Remote Similarity NPD1019 Discontinued
0.6382 Remote Similarity NPD919 Approved
0.6371 Remote Similarity NPD769 Approved
0.637 Remote Similarity NPD920 Approved
0.6364 Remote Similarity NPD3887 Approved
0.6338 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6336 Remote Similarity NPD9717 Approved
0.6328 Remote Similarity NPD9545 Approved
0.6312 Remote Similarity NPD2353 Approved
0.6312 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6832 Phase 2
0.6281 Remote Similarity NPD3134 Approved
0.6276 Remote Similarity NPD6799 Approved
0.625 Remote Similarity NPD2309 Approved
0.6241 Remote Similarity NPD1876 Approved
0.6241 Remote Similarity NPD2796 Approved
0.623 Remote Similarity NPD1358 Approved
0.6224 Remote Similarity NPD1243 Approved
0.6198 Remote Similarity NPD9697 Approved
0.6194 Remote Similarity NPD3266 Approved
0.6194 Remote Similarity NPD3267 Approved
0.6138 Remote Similarity NPD2354 Approved
0.6107 Remote Similarity NPD957 Approved
0.6107 Remote Similarity NPD17 Approved
0.6106 Remote Similarity NPD9295 Approved
0.6101 Remote Similarity NPD2163 Approved
0.6083 Remote Similarity NPD291 Approved
0.6074 Remote Similarity NPD1203 Approved
0.6071 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6065 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6053 Remote Similarity NPD6280 Approved
0.6053 Remote Similarity NPD6279 Approved
0.6049 Remote Similarity NPD6764 Approved
0.6049 Remote Similarity NPD6765 Approved
0.6042 Remote Similarity NPD1549 Phase 2
0.6039 Remote Similarity NPD3882 Suspended
0.6032 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6026 Remote Similarity NPD6599 Discontinued
0.6014 Remote Similarity NPD1551 Phase 2
0.6 Remote Similarity NPD1240 Approved
0.5987 Remote Similarity NPD958 Approved
0.5986 Remote Similarity NPD743 Approved
0.5985 Remote Similarity NPD1778 Approved
0.5974 Remote Similarity NPD5616 Clinical (unspecified phase)
0.5972 Remote Similarity NPD1550 Clinical (unspecified phase)
0.5972 Remote Similarity NPD1552 Clinical (unspecified phase)
0.5971 Remote Similarity NPD3268 Approved
0.5971 Remote Similarity NPD411 Approved
0.597 Remote Similarity NPD1608 Approved
0.5963 Remote Similarity NPD1212 Approved
0.5959 Remote Similarity NPD1562 Clinical (unspecified phase)
0.5959 Remote Similarity NPD4628 Phase 3
0.5957 Remote Similarity NPD1933 Approved
0.5952 Remote Similarity NPD2181 Clinical (unspecified phase)
0.5949 Remote Similarity NPD6808 Phase 2
0.5933 Remote Similarity NPD3873 Phase 3
0.5933 Remote Similarity NPD3869 Phase 3
0.5923 Remote Similarity NPD9493 Approved
0.5917 Remote Similarity NPD1238 Approved
0.5915 Remote Similarity NPD1607 Approved
0.5912 Remote Similarity NPD2798 Approved
0.5912 Remote Similarity NPD5647 Approved
0.5909 Remote Similarity NPD5585 Approved
0.5909 Remote Similarity NPD7096 Clinical (unspecified phase)
0.5906 Remote Similarity NPD4378 Clinical (unspecified phase)
0.5906 Remote Similarity NPD5401 Approved
0.5904 Remote Similarity NPD6785 Approved
0.5904 Remote Similarity NPD6784 Approved
0.5899 Remote Similarity NPD2598 Clinical (unspecified phase)
0.5891 Remote Similarity NPD690 Clinical (unspecified phase)
0.5887 Remote Similarity NPD4307 Phase 2
0.5882 Remote Similarity NPD7411 Suspended
0.5878 Remote Similarity NPD5536 Phase 2
0.5875 Remote Similarity NPD4575 Clinical (unspecified phase)
0.5857 Remote Similarity NPD2313 Discontinued
0.5857 Remote Similarity NPD6798 Discontinued
0.5854 Remote Similarity NPD9501 Approved
0.5847 Remote Similarity NPD9296 Approved
0.5845 Remote Similarity NPD6355 Discontinued
0.5845 Remote Similarity NPD447 Suspended
0.5844 Remote Similarity NPD6801 Discontinued
0.584 Remote Similarity NPD290 Approved
0.584 Remote Similarity NPD9265 Clinical (unspecified phase)
0.5833 Remote Similarity NPD2799 Discontinued
0.5833 Remote Similarity NPD1894 Discontinued
0.5833 Remote Similarity NPD1510 Phase 2
0.5828 Remote Similarity NPD5586 Clinical (unspecified phase)
0.5828 Remote Similarity NPD5403 Approved
0.5816 Remote Similarity NPD6233 Phase 2
0.5816 Remote Similarity NPD4062 Phase 3
0.5813 Remote Similarity NPD3926 Phase 2
0.5802 Remote Similarity NPD7893 Clinical (unspecified phase)
0.5796 Remote Similarity NPD7075 Discontinued
0.5794 Remote Similarity NPD2684 Approved
0.5774 Remote Similarity NPD8434 Phase 2
0.5772 Remote Similarity NPD9261 Approved
0.5769 Remote Similarity NPD3817 Phase 2
0.5769 Remote Similarity NPD2296 Approved
0.5766 Remote Similarity NPD3225 Approved
0.5762 Remote Similarity NPD2186 Approved
0.576 Remote Similarity NPD968 Approved
0.5748 Remote Similarity NPD556 Approved
0.5745 Remote Similarity NPD6859 Clinical (unspecified phase)
0.5725 Remote Similarity NPD2797 Approved
0.5725 Remote Similarity NPD6362 Approved
0.5724 Remote Similarity NPD4308 Phase 3
0.5724 Remote Similarity NPD3748 Approved
0.5714 Remote Similarity NPD5373 Approved
0.5714 Remote Similarity NPD5374 Approved
0.5714 Remote Similarity NPD9552 Approved
0.5714 Remote Similarity NPD9624 Approved
0.5704 Remote Similarity NPD3496 Discontinued
0.5703 Remote Similarity NPD2671 Approved
0.5703 Remote Similarity NPD2673 Approved
0.5695 Remote Similarity NPD4662 Approved
0.5695 Remote Similarity NPD4661 Approved
0.5693 Remote Similarity NPD4359 Approved
0.5677 Remote Similarity NPD5889 Approved
0.5677 Remote Similarity NPD5890 Approved
0.5676 Remote Similarity NPD2654 Approved
0.5672 Remote Similarity NPD1651 Approved
0.5669 Remote Similarity NPD2182 Approved
0.5669 Remote Similarity NPD8443 Clinical (unspecified phase)
0.5658 Remote Similarity NPD1512 Approved
0.5658 Remote Similarity NPD5049 Phase 3
0.5658 Remote Similarity NPD6273 Approved
0.5652 Remote Similarity NPD5668 Clinical (unspecified phase)
0.5649 Remote Similarity NPD3226 Approved
0.5647 Remote Similarity NPD6040 Clinical (unspecified phase)
0.5646 Remote Similarity NPD2346 Discontinued
0.5643 Remote Similarity NPD454 Approved
0.5641 Remote Similarity NPD7577 Discontinued
0.5633 Remote Similarity NPD504 Phase 2
0.563 Remote Similarity NPD3412 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5494 Approved
0.5625 Remote Similarity NPD2067 Discontinued
0.5621 Remote Similarity NPD6980 Clinical (unspecified phase)
0.562 Remote Similarity NPD1481 Phase 2
0.5616 Remote Similarity NPD7033 Discontinued
0.5615 Remote Similarity NPD5535 Approved
0.5615 Remote Similarity NPD821 Approved
0.5615 Remote Similarity NPD7843 Approved
0.5613 Remote Similarity NPD1141 Approved
0.5613 Remote Similarity NPD1142 Approved
0.5613 Remote Similarity NPD1140 Approved
0.5613 Remote Similarity NPD1143 Approved
0.5608 Remote Similarity NPD2897 Discontinued
0.5605 Remote Similarity NPD5760 Phase 2
0.5605 Remote Similarity NPD5761 Phase 2
0.5605 Remote Similarity NPD7819 Suspended
0.56 Remote Similarity NPD1237 Approved
0.56 Remote Similarity NPD164 Approved

Structure

External Identifiers

PubChem CID   12097
ChEMBL   CHEMBL2230304
ZINC  

Physicochemical Properties

Molecular Weight:  110.04
ALogP:  0.093
MLogP:  1.9
XLogP:  1.554
# Rotatable Bonds:  2
Polar Surface Area:  30.21
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs