Natural Product: NPC472887

Natural Product ID:  NPC472887
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C13H12O5S
Standard InCHIKey:  FBGCOWPQAOHZEQ-AATRIKPKSA-N
Standard InCHI:  InChI=1S/C13H12O5S/c1-17-11-4-3-9-10(14)7-8(5-6-19(2)16)18-13(9)12(11)15/h3-7,15H,1-2H3/b6-5+
Canonical SMILES:  COc1ccc2c(c1O)oc(cc2=O)/C=C/S(=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
NPO23424 Dirca palustris Species Thymelaeaceae Eukaryota PMID[26225905]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC90 = 14 ug/ml 23498914
NPT2 Others Unspecified IC50 > 10000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 > 10000 nM 15711537

  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 NPC472887 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
0.98 High Similarity NPC472886
0.9524 High Similarity NPC472885
0.9333 High Similarity NPC472884
0.9133 High Similarity NPC168803
0.9133 High Similarity NPC61871
0.9133 High Similarity NPC55557
0.9133 High Similarity NPC30647
0.9085 High Similarity NPC60972
0.9085 High Similarity NPC39732
0.9079 High Similarity NPC29231
0.9048 High Similarity NPC50823
0.902 High Similarity NPC31363
0.9013 High Similarity NPC223579
0.9013 High Similarity NPC137062
0.9013 High Similarity NPC287101
0.9013 High Similarity NPC183950
0.9013 High Similarity NPC52005
0.8968 High Similarity NPC256612
0.8968 High Similarity NPC20830
0.8961 High Similarity NPC239128
0.8961 High Similarity NPC301323
0.8961 High Similarity NPC162313
0.8961 High Similarity NPC188203
0.8961 High Similarity NPC71334
0.8961 High Similarity NPC257648
0.8961 High Similarity NPC187498
0.8961 High Similarity NPC156222
0.8961 High Similarity NPC83508
0.8961 High Similarity NPC275836
0.8961 High Similarity NPC100887
0.8961 High Similarity NPC198826
0.8961 High Similarity NPC241498
0.8961 High Similarity NPC212678
0.8961 High Similarity NPC57030
0.8961 High Similarity NPC275722
0.8961 High Similarity NPC55205
0.8961 High Similarity NPC25270
0.8961 High Similarity NPC477231
0.8961 High Similarity NPC120163
0.8961 High Similarity NPC293183
0.8961 High Similarity NPC256283
0.8961 High Similarity NPC222830
0.8961 High Similarity NPC131624
0.8954 High Similarity NPC45873
0.8947 High Similarity NPC196277
0.8947 High Similarity NPC272721
0.8947 High Similarity NPC120464
0.8947 High Similarity NPC43669
0.894 High Similarity NPC143903
0.894 High Similarity NPC226987
0.8933 High Similarity NPC142165
0.891 High Similarity NPC265511
0.891 High Similarity NPC472455
0.8903 High Similarity NPC231018
0.8903 High Similarity NPC69394
0.8903 High Similarity NPC183878
0.8903 High Similarity NPC167091
0.8903 High Similarity NPC206238
0.8903 High Similarity NPC292214
0.8903 High Similarity NPC22519
0.8903 High Similarity NPC255350
0.8903 High Similarity NPC274327
0.8903 High Similarity NPC145379
0.8903 High Similarity NPC176775
0.8903 High Similarity NPC160951
0.8903 High Similarity NPC47781
0.8903 High Similarity NPC271779
0.8903 High Similarity NPC88645
0.8896 High Similarity NPC200740
0.8896 High Similarity NPC125062
0.8896 High Similarity NPC252933
0.8896 High Similarity NPC54394
0.8889 High Similarity NPC216318
0.8889 High Similarity NPC40290
0.8889 High Similarity NPC17286
0.8889 High Similarity NPC259713
0.8889 High Similarity NPC264289
0.8889 High Similarity NPC69430
0.8889 High Similarity NPC200060
0.8889 High Similarity NPC264550
0.8889 High Similarity NPC296197
0.8889 High Similarity NPC177298
0.8889 High Similarity NPC142876
0.8889 High Similarity NPC139293
0.8889 High Similarity NPC48479
0.8889 High Similarity NPC333691
0.8889 High Similarity NPC195763
0.8882 High Similarity NPC125449
0.8882 High Similarity NPC77378
0.8882 High Similarity NPC12200
0.8882 High Similarity NPC108406
0.8882 High Similarity NPC188074
0.8874 High Similarity NPC70136
0.8867 High Similarity NPC254659
0.8867 High Similarity NPC287722
0.8846 High Similarity NPC227325
0.8846 High Similarity NPC44079
0.8846 High Similarity NPC168247
0.8846 High Similarity NPC196439
0.8846 High Similarity NPC57674
0.8846 High Similarity NPC472280
0.8846 High Similarity NPC4455
0.8846 High Similarity NPC183597
0.8846 High Similarity NPC213622
0.8846 High Similarity NPC234255
0.8846 High Similarity NPC167815
0.8846 High Similarity NPC208197
0.8846 High Similarity NPC138360
0.8846 High Similarity NPC280339
0.8846 High Similarity NPC152951
0.8846 High Similarity NPC163780
0.8846 High Similarity NPC117992
0.8846 High Similarity NPC201136
0.8846 High Similarity NPC2476
0.8846 High Similarity NPC26227
0.8846 High Similarity NPC230149
0.8846 High Similarity NPC50715
0.8846 High Similarity NPC128863
0.8846 High Similarity NPC2928
0.8846 High Similarity NPC201451
0.8846 High Similarity NPC146165
0.8846 High Similarity NPC92659
0.8844 High Similarity NPC472883
0.8839 High Similarity NPC39007
0.8839 High Similarity NPC142540
0.8839 High Similarity NPC304954
0.8839 High Similarity NPC82325
0.8839 High Similarity NPC180234
0.8839 High Similarity NPC199100
0.8839 High Similarity NPC120537
0.8839 High Similarity NPC279989
0.8839 High Similarity NPC161277
0.8839 High Similarity NPC101996
0.8831 High Similarity NPC184136
0.8831 High Similarity NPC260582
0.8831 High Similarity NPC306821
0.8824 High Similarity NPC183655
0.8824 High Similarity NPC195202
0.8824 High Similarity NPC80710
0.8824 High Similarity NPC203747
0.8824 High Similarity NPC118726
0.8824 High Similarity NPC139364
0.8824 High Similarity NPC254702
0.8824 High Similarity NPC12367
0.8824 High Similarity NPC287395
0.8824 High Similarity NPC194653
0.8816 High Similarity NPC209278
0.8808 High Similarity NPC279121
0.88 High Similarity NPC301178
0.88 High Similarity NPC299154
0.88 High Similarity NPC284556
0.88 High Similarity NPC312256
0.8797 High Similarity NPC204879
0.879 High Similarity NPC43243
0.879 High Similarity NPC245546
0.879 High Similarity NPC247017
0.879 High Similarity NPC472916
0.879 High Similarity NPC98661
0.879 High Similarity NPC6633
0.879 High Similarity NPC5322
0.879 High Similarity NPC133970
0.879 High Similarity NPC266960
0.879 High Similarity NPC49824
0.879 High Similarity NPC317383
0.8782 High Similarity NPC70433
0.8782 High Similarity NPC276409
0.8782 High Similarity NPC78326
0.8782 High Similarity NPC236223
0.8782 High Similarity NPC49402
0.8782 High Similarity NPC179126
0.8782 High Similarity NPC273462
0.8782 High Similarity NPC469550
0.8782 High Similarity NPC270620
0.8782 High Similarity NPC75279
0.8782 High Similarity NPC33051
0.8782 High Similarity NPC227337
0.8782 High Similarity NPC250822
0.8774 High Similarity NPC149614
0.8774 High Similarity NPC260895
0.8774 High Similarity NPC28274
0.8774 High Similarity NPC308451
0.8774 High Similarity NPC50403
0.8774 High Similarity NPC171010
0.8774 High Similarity NPC251110
0.8774 High Similarity NPC225731
0.8774 High Similarity NPC208043
0.8774 High Similarity NPC133953
0.8774 High Similarity NPC226973
0.8766 High Similarity NPC270465
0.8766 High Similarity NPC92722
0.8766 High Similarity NPC102003
0.8766 High Similarity NPC87125
0.8766 High Similarity NPC159103
0.8758 High Similarity NPC239312
0.8758 High Similarity NPC51443
0.8758 High Similarity NPC74881
0.8758 High Similarity NPC33265
0.8758 High Similarity NPC62536
0.8758 High Similarity NPC130230
0.8758 High Similarity NPC95864

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472887 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
0.8903 High Similarity NPD2801 Approved
0.8808 High Similarity NPD1511 Approved
0.879 High Similarity NPD3882 Suspended
0.8718 High Similarity NPD1934 Approved
0.8693 High Similarity NPD1512 Approved
0.8428 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8313 Intermediate Similarity NPD3818 Discontinued
0.8261 Intermediate Similarity NPD3817 Phase 2
0.8193 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8193 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8193 Intermediate Similarity NPD6166 Phase 2
0.8158 Intermediate Similarity NPD1510 Phase 2
0.8155 Intermediate Similarity NPD7054 Approved
0.8133 Intermediate Similarity NPD943 Approved
0.8133 Intermediate Similarity NPD1240 Approved
0.8117 Intermediate Similarity NPD1549 Phase 2
0.8117 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD7472 Approved
0.8052 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8052 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8038 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8026 Intermediate Similarity NPD1607 Approved
0.8 Intermediate Similarity NPD7074 Phase 3
0.7988 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD6799 Approved
0.7965 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7961 Intermediate Similarity NPD230 Phase 1
0.7961 Intermediate Similarity NPD447 Suspended
0.7953 Intermediate Similarity NPD6797 Phase 2
0.7953 Intermediate Similarity NPD5953 Discontinued
0.7907 Intermediate Similarity NPD7251 Discontinued
0.7904 Intermediate Similarity NPD1247 Approved
0.7901 Intermediate Similarity NPD4380 Phase 2
0.7892 Intermediate Similarity NPD919 Approved
0.7871 Intermediate Similarity NPD2796 Approved
0.7866 Intermediate Similarity NPD1465 Phase 2
0.7861 Intermediate Similarity NPD7808 Phase 3
0.7844 Intermediate Similarity NPD5494 Approved
0.7831 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD7075 Discontinued
0.7812 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD9494 Approved
0.7758 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD6232 Discontinued
0.7719 Intermediate Similarity NPD7473 Discontinued
0.7706 Intermediate Similarity NPD3926 Phase 2
0.7697 Intermediate Similarity NPD6801 Discontinued
0.7683 Intermediate Similarity NPD6599 Discontinued
0.7673 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD7819 Suspended
0.7643 Intermediate Similarity NPD1551 Phase 2
0.763 Intermediate Similarity NPD7286 Phase 2
0.761 Intermediate Similarity NPD2800 Approved
0.7605 Intermediate Similarity NPD5402 Approved
0.7562 Intermediate Similarity NPD3750 Approved
0.7543 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD7411 Suspended
0.7516 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5403 Approved
0.75 Intermediate Similarity NPD920 Approved
0.75 Intermediate Similarity NPD1243 Approved
0.7485 Intermediate Similarity NPD5401 Approved
0.7451 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD1613 Approved
0.7436 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD5844 Phase 1
0.7412 Intermediate Similarity NPD3749 Approved
0.7403 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD1652 Phase 2
0.7378 Intermediate Similarity NPD2534 Approved
0.7378 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7378 Intermediate Similarity NPD2532 Approved
0.7378 Intermediate Similarity NPD2533 Approved
0.7375 Intermediate Similarity NPD2344 Approved
0.7362 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD9717 Approved
0.7351 Intermediate Similarity NPD9269 Phase 2
0.7349 Intermediate Similarity NPD1653 Approved
0.732 Intermediate Similarity NPD1203 Approved
0.7312 Intermediate Similarity NPD2935 Discontinued
0.7308 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD6559 Discontinued
0.7285 Intermediate Similarity NPD422 Phase 1
0.7283 Intermediate Similarity NPD6959 Discontinued
0.7278 Intermediate Similarity NPD1933 Approved
0.7257 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD7768 Phase 2
0.725 Intermediate Similarity NPD3748 Approved
0.725 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD3027 Phase 3
0.7241 Intermediate Similarity NPD7229 Phase 3
0.7239 Intermediate Similarity NPD4628 Phase 3
0.7233 Intermediate Similarity NPD6651 Approved
0.7197 Intermediate Similarity NPD411 Approved
0.7195 Intermediate Similarity NPD2309 Approved
0.7178 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD3540 Phase 1
0.7143 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2799 Discontinued
0.711 Intermediate Similarity NPD6971 Discontinued
0.7108 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD3226 Approved
0.7099 Intermediate Similarity NPD6100 Approved
0.7099 Intermediate Similarity NPD3539 Phase 1
0.7099 Intermediate Similarity NPD6099 Approved
0.7089 Intermediate Similarity NPD2313 Discontinued
0.7086 Intermediate Similarity NPD9268 Approved
0.7086 Intermediate Similarity NPD7199 Phase 2
0.7079 Intermediate Similarity NPD3751 Discontinued
0.703 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD1548 Phase 1
0.702 Intermediate Similarity NPD9545 Approved
0.7007 Intermediate Similarity NPD228 Approved
0.7006 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9493 Approved
0.6994 Remote Similarity NPD5353 Approved
0.6988 Remote Similarity NPD6190 Approved
0.6981 Remote Similarity NPD1296 Phase 2
0.6978 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6971 Remote Similarity NPD6234 Discontinued
0.697 Remote Similarity NPD2654 Approved
0.6962 Remote Similarity NPD6832 Phase 2
0.6957 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6951 Remote Similarity NPD2346 Discontinued
0.6948 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6936 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5049 Phase 3
0.6923 Remote Similarity NPD7685 Pre-registration
0.6913 Remote Similarity NPD1241 Discontinued
0.691 Remote Similarity NPD5242 Approved
0.6905 Remote Similarity NPD4357 Discontinued
0.6903 Remote Similarity NPD1608 Approved
0.6872 Remote Similarity NPD2403 Approved
0.6865 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5711 Approved
0.6854 Remote Similarity NPD5710 Approved
0.6854 Remote Similarity NPD3787 Discontinued
0.6852 Remote Similarity NPD4340 Discontinued
0.6842 Remote Similarity NPD5536 Phase 2
0.6839 Remote Similarity NPD1610 Phase 2
0.6835 Remote Similarity NPD2798 Approved
0.6835 Remote Similarity NPD1019 Discontinued
0.6832 Remote Similarity NPD4062 Phase 3
0.6829 Remote Similarity NPD4308 Phase 3
0.6821 Remote Similarity NPD6386 Approved
0.6821 Remote Similarity NPD6385 Approved
0.6802 Remote Similarity NPD824 Approved
0.6792 Remote Similarity NPD3018 Phase 2
0.6782 Remote Similarity NPD37 Approved
0.6776 Remote Similarity NPD405 Clinical (unspecified phase)
0.6772 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6772 Remote Similarity NPD1470 Approved
0.677 Remote Similarity NPD3268 Approved
0.6761 Remote Similarity NPD4966 Approved
0.6761 Remote Similarity NPD4965 Approved
0.6761 Remote Similarity NPD4967 Phase 2
0.675 Remote Similarity NPD4908 Phase 1
0.6747 Remote Similarity NPD1471 Phase 3
0.6746 Remote Similarity NPD7440 Discontinued
0.6727 Remote Similarity NPD7033 Discontinued
0.6721 Remote Similarity NPD1729 Discontinued
0.671 Remote Similarity NPD17 Approved
0.6709 Remote Similarity NPD3225 Approved
0.6706 Remote Similarity NPD7390 Discontinued
0.6705 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6705 Remote Similarity NPD4288 Approved
0.6705 Remote Similarity NPD2296 Approved
0.6703 Remote Similarity NPD7228 Approved
0.6703 Remote Similarity NPD2163 Approved
0.6687 Remote Similarity NPD1558 Phase 1
0.6686 Remote Similarity NPD2354 Approved
0.6686 Remote Similarity NPD6844 Discontinued
0.6667 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8312 Approved
0.6667 Remote Similarity NPD2797 Approved
0.6667 Remote Similarity NPD8313 Approved
0.6649 Remote Similarity NPD6104 Discontinued
0.6649 Remote Similarity NPD8434 Phase 2
0.6646 Remote Similarity NPD2983 Phase 2
0.6646 Remote Similarity NPD4749 Approved
0.6646 Remote Similarity NPD2982 Phase 2
0.6627 Remote Similarity NPD3892 Phase 2
0.6624 Remote Similarity NPD1201 Approved
0.6615 Remote Similarity NPD4360 Phase 2
0.6615 Remote Similarity NPD4363 Phase 3
0.6614 Remote Similarity NPD6842 Approved
0.6614 Remote Similarity NPD6841 Approved
0.6614 Remote Similarity NPD6843 Phase 3
0.6609 Remote Similarity NPD3111 Phase 1
0.6609 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6607 Remote Similarity NPD2424 Discontinued
0.6603 Remote Similarity NPD1778 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593562
ZINC  

Physicochemical Properties

Molecular Weight:  280.04
ALogP:  -1.4878
MLogP:  2.23
XLogP:  0.028
# Rotatable Bonds:  6
Polar Surface Area:  92.04
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  19

Download Data

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