Natural Product: NPC472886

Natural Product ID:  NPC472886
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C13H12O5S
Standard InCHIKey:  BELOOTCMYNKKSA-ONEGZZNKSA-N
Standard InCHI:  InChI=1S/C13H12O5S/c1-17-13-7-12-9(6-11(13)15)10(14)5-8(18-12)3-4-19(2)16/h3-7,15H,1-2H3/b4-3+
Canonical SMILES:  COc1cc2oc(/C=C/S(=O)C)cc(=O)c2cc1O
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 23398362
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 NPC472886 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 NPC472887
0.9533 High Similarity NPC472884
0.9333 High Similarity NPC55557
0.9333 High Similarity NPC472885
0.9333 High Similarity NPC30647
0.9333 High Similarity NPC61871
0.9161 High Similarity NPC20830
0.9161 High Similarity NPC256612
0.9156 High Similarity NPC239128
0.9156 High Similarity NPC293183
0.9156 High Similarity NPC187498
0.9156 High Similarity NPC162313
0.9156 High Similarity NPC188203
0.9156 High Similarity NPC156222
0.9156 High Similarity NPC83508
0.9156 High Similarity NPC275836
0.9156 High Similarity NPC301323
0.9156 High Similarity NPC275722
0.9156 High Similarity NPC57030
0.9156 High Similarity NPC198826
0.9156 High Similarity NPC212678
0.9156 High Similarity NPC120163
0.9156 High Similarity NPC241498
0.9156 High Similarity NPC100887
0.9156 High Similarity NPC131624
0.9156 High Similarity NPC256283
0.9156 High Similarity NPC25270
0.9156 High Similarity NPC222830
0.9156 High Similarity NPC71334
0.915 High Similarity NPC45873
0.9139 High Similarity NPC226987
0.9139 High Similarity NPC143903
0.9097 High Similarity NPC206238
0.9097 High Similarity NPC231018
0.9097 High Similarity NPC47781
0.9097 High Similarity NPC22519
0.9097 High Similarity NPC145379
0.9097 High Similarity NPC176775
0.9097 High Similarity NPC167091
0.9097 High Similarity NPC274327
0.9097 High Similarity NPC292214
0.9097 High Similarity NPC271779
0.9097 High Similarity NPC160951
0.9097 High Similarity NPC183878
0.9097 High Similarity NPC255350
0.9097 High Similarity NPC88645
0.9097 High Similarity NPC69394
0.9085 High Similarity NPC296197
0.9085 High Similarity NPC17286
0.9085 High Similarity NPC259713
0.9085 High Similarity NPC216318
0.9038 High Similarity NPC196439
0.9038 High Similarity NPC4455
0.9038 High Similarity NPC227325
0.9038 High Similarity NPC213622
0.9038 High Similarity NPC92659
0.9038 High Similarity NPC2476
0.9038 High Similarity NPC26227
0.9038 High Similarity NPC201136
0.9038 High Similarity NPC44079
0.9038 High Similarity NPC146165
0.9038 High Similarity NPC280339
0.9038 High Similarity NPC201451
0.9038 High Similarity NPC138360
0.9038 High Similarity NPC128863
0.9038 High Similarity NPC50715
0.9038 High Similarity NPC183597
0.9038 High Similarity NPC2928
0.9038 High Similarity NPC208197
0.9038 High Similarity NPC163780
0.9038 High Similarity NPC167815
0.9032 High Similarity NPC142540
0.9032 High Similarity NPC39732
0.9032 High Similarity NPC199100
0.9032 High Similarity NPC60972
0.9032 High Similarity NPC101996
0.9032 High Similarity NPC161277
0.9032 High Similarity NPC180234
0.9032 High Similarity NPC39007
0.9032 High Similarity NPC120537
0.9026 High Similarity NPC184136
0.9026 High Similarity NPC306821
0.902 High Similarity NPC118726
0.902 High Similarity NPC287395
0.902 High Similarity NPC183655
0.902 High Similarity NPC12367
0.8981 High Similarity NPC98661
0.8981 High Similarity NPC43243
0.8981 High Similarity NPC266960
0.8981 High Similarity NPC317383
0.8981 High Similarity NPC247017
0.8981 High Similarity NPC245546
0.8981 High Similarity NPC472916
0.8981 High Similarity NPC49824
0.8974 High Similarity NPC276409
0.8974 High Similarity NPC250822
0.8974 High Similarity NPC75279
0.8968 High Similarity NPC208043
0.8968 High Similarity NPC171010
0.8968 High Similarity NPC251110
0.8968 High Similarity NPC308451
0.8968 High Similarity NPC149614
0.8968 High Similarity NPC226973
0.8968 High Similarity NPC225731
0.8961 High Similarity NPC223579
0.8961 High Similarity NPC52005
0.8961 High Similarity NPC102003
0.8961 High Similarity NPC287101
0.8961 High Similarity NPC183950
0.8961 High Similarity NPC137062
0.8961 High Similarity NPC92722
0.8954 High Similarity NPC239312
0.8954 High Similarity NPC251188
0.8954 High Similarity NPC168803
0.8954 High Similarity NPC130230
0.8954 High Similarity NPC275772
0.8947 High Similarity NPC472917
0.8931 High Similarity NPC476980
0.8924 High Similarity NPC189179
0.8924 High Similarity NPC470402
0.8924 High Similarity NPC305663
0.8924 High Similarity NPC75215
0.8924 High Similarity NPC110070
0.8924 High Similarity NPC224137
0.8924 High Similarity NPC93376
0.8924 High Similarity NPC163524
0.8924 High Similarity NPC210084
0.8924 High Similarity NPC203891
0.8924 High Similarity NPC101830
0.8924 High Similarity NPC176665
0.8924 High Similarity NPC99597
0.8924 High Similarity NPC227192
0.8924 High Similarity NPC287979
0.8917 High Similarity NPC18954
0.891 High Similarity NPC245382
0.891 High Similarity NPC291802
0.891 High Similarity NPC100971
0.891 High Similarity NPC121522
0.891 High Similarity NPC35763
0.891 High Similarity NPC55205
0.891 High Similarity NPC27208
0.891 High Similarity NPC216769
0.891 High Similarity NPC181209
0.891 High Similarity NPC131266
0.891 High Similarity NPC100263
0.891 High Similarity NPC269451
0.891 High Similarity NPC209487
0.891 High Similarity NPC301123
0.8903 High Similarity NPC29231
0.8903 High Similarity NPC61620
0.8903 High Similarity NPC179183
0.8903 High Similarity NPC62042
0.8903 High Similarity NPC248102
0.8896 High Similarity NPC120464
0.8896 High Similarity NPC131451
0.8896 High Similarity NPC15329
0.8875 High Similarity NPC258331
0.8868 High Similarity NPC300943
0.8868 High Similarity NPC18607
0.8868 High Similarity NPC261004
0.8868 High Similarity NPC22472
0.8868 High Similarity NPC16935
0.8868 High Similarity NPC176300
0.8868 High Similarity NPC253634
0.8868 High Similarity NPC115798
0.8868 High Similarity NPC288669
0.8868 High Similarity NPC204854
0.8868 High Similarity NPC105242
0.8868 High Similarity NPC25495
0.8868 High Similarity NPC18772
0.8868 High Similarity NPC19687
0.8868 High Similarity NPC4481
0.8868 High Similarity NPC191459
0.8868 High Similarity NPC193842
0.8868 High Similarity NPC152166
0.8868 High Similarity NPC195832
0.8868 High Similarity NPC7846
0.8868 High Similarity NPC9609
0.8868 High Similarity NPC143828
0.8868 High Similarity NPC130894
0.8867 High Similarity NPC50823
0.8861 High Similarity NPC235165
0.8861 High Similarity NPC255106
0.8861 High Similarity NPC265511
0.8861 High Similarity NPC292107
0.8861 High Similarity NPC474520
0.8854 High Similarity NPC86485
0.8854 High Similarity NPC472915
0.8854 High Similarity NPC280937
0.8854 High Similarity NPC124714
0.8846 High Similarity NPC125062
0.8846 High Similarity NPC31363
0.8846 High Similarity NPC252933
0.8846 High Similarity NPC54394
0.8846 High Similarity NPC200740
0.8846 High Similarity NPC117579
0.8846 High Similarity NPC19980
0.8846 High Similarity NPC45291
0.8839 High Similarity NPC48479
0.8839 High Similarity NPC177298

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472886 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
0.9097 High Similarity NPD2801 Approved
0.8758 High Similarity NPD1511 Approved
0.8671 High Similarity NPD1934 Approved
0.8645 High Similarity NPD1512 Approved
0.8625 High Similarity NPD3882 Suspended
0.8385 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8274 Intermediate Similarity NPD3818 Discontinued
0.8221 Intermediate Similarity NPD3817 Phase 2
0.8155 Intermediate Similarity NPD6166 Phase 2
0.8155 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8155 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.814 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8118 Intermediate Similarity NPD7054 Approved
0.8084 Intermediate Similarity NPD1247 Approved
0.807 Intermediate Similarity NPD7472 Approved
0.8024 Intermediate Similarity NPD5494 Approved
0.8 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD1510 Phase 2
0.7974 Intermediate Similarity NPD1240 Approved
0.7974 Intermediate Similarity NPD943 Approved
0.7965 Intermediate Similarity NPD7074 Phase 3
0.7962 Intermediate Similarity NPD1549 Phase 2
0.7962 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7952 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7922 Intermediate Similarity NPD447 Suspended
0.7922 Intermediate Similarity NPD230 Phase 1
0.7919 Intermediate Similarity NPD6797 Phase 2
0.7898 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7898 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD7251 Discontinued
0.7871 Intermediate Similarity NPD1607 Approved
0.7866 Intermediate Similarity NPD4380 Phase 2
0.7831 Intermediate Similarity NPD1465 Phase 2
0.7829 Intermediate Similarity NPD7808 Phase 3
0.7826 Intermediate Similarity NPD6799 Approved
0.7816 Intermediate Similarity NPD5953 Discontinued
0.7798 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD5402 Approved
0.7771 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD919 Approved
0.7722 Intermediate Similarity NPD2796 Approved
0.7719 Intermediate Similarity NPD6232 Discontinued
0.7692 Intermediate Similarity NPD7075 Discontinued
0.7688 Intermediate Similarity NPD7473 Discontinued
0.7669 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD9494 Approved
0.7619 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD5844 Phase 1
0.76 Intermediate Similarity NPD7286 Phase 2
0.7578 Intermediate Similarity NPD2800 Approved
0.7572 Intermediate Similarity NPD3926 Phase 2
0.756 Intermediate Similarity NPD6801 Discontinued
0.7545 Intermediate Similarity NPD6599 Discontinued
0.7531 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD1653 Approved
0.7515 Intermediate Similarity NPD7819 Suspended
0.7514 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1551 Phase 2
0.75 Intermediate Similarity NPD2935 Discontinued
0.7484 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.747 Intermediate Similarity NPD920 Approved
0.7423 Intermediate Similarity NPD3750 Approved
0.7419 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7405 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7405 Intermediate Similarity NPD1613 Approved
0.7401 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD7411 Suspended
0.7368 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD5403 Approved
0.7362 Intermediate Similarity NPD1652 Phase 2
0.7362 Intermediate Similarity NPD1243 Approved
0.7349 Intermediate Similarity NPD2532 Approved
0.7349 Intermediate Similarity NPD2533 Approved
0.7349 Intermediate Similarity NPD5401 Approved
0.7349 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD2534 Approved
0.732 Intermediate Similarity NPD9269 Phase 2
0.7283 Intermediate Similarity NPD3749 Approved
0.7278 Intermediate Similarity NPD6559 Discontinued
0.7262 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7257 Intermediate Similarity NPD6959 Discontinued
0.7239 Intermediate Similarity NPD2344 Approved
0.7234 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD7229 Phase 3
0.7215 Intermediate Similarity NPD3027 Phase 3
0.7208 Intermediate Similarity NPD9717 Approved
0.7189 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD1203 Approved
0.717 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD3751 Discontinued
0.7143 Intermediate Similarity NPD422 Phase 1
0.7143 Intermediate Similarity NPD1933 Approved
0.7135 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD7768 Phase 2
0.7117 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD3748 Approved
0.7108 Intermediate Similarity NPD4628 Phase 3
0.7099 Intermediate Similarity NPD6651 Approved
0.7076 Intermediate Similarity NPD3226 Approved
0.7066 Intermediate Similarity NPD2309 Approved
0.7066 Intermediate Similarity NPD6190 Approved
0.7063 Intermediate Similarity NPD411 Approved
0.7063 Intermediate Similarity NPD2313 Discontinued
0.7059 Intermediate Similarity NPD9268 Approved
0.7048 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD3540 Phase 1
0.7012 Intermediate Similarity NPD2799 Discontinued
0.6989 Remote Similarity NPD6971 Discontinued
0.6982 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6971 Remote Similarity NPD5353 Approved
0.697 Remote Similarity NPD6099 Approved
0.697 Remote Similarity NPD3539 Phase 1
0.697 Remote Similarity NPD6100 Approved
0.6966 Remote Similarity NPD7199 Phase 2
0.6949 Remote Similarity NPD6234 Discontinued
0.6935 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6933 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6928 Remote Similarity NPD2346 Discontinued
0.6927 Remote Similarity NPD3787 Discontinued
0.6905 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6902 Remote Similarity NPD7685 Pre-registration
0.6889 Remote Similarity NPD5242 Approved
0.6889 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6883 Remote Similarity NPD1548 Phase 1
0.6883 Remote Similarity NPD9545 Approved
0.6867 Remote Similarity NPD228 Approved
0.6865 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6863 Remote Similarity NPD9493 Approved
0.6857 Remote Similarity NPD6844 Discontinued
0.6852 Remote Similarity NPD1296 Phase 2
0.6851 Remote Similarity NPD2403 Approved
0.6845 Remote Similarity NPD2654 Approved
0.6833 Remote Similarity NPD5710 Approved
0.6833 Remote Similarity NPD5711 Approved
0.6832 Remote Similarity NPD6832 Phase 2
0.6818 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6815 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6813 Remote Similarity NPD1019 Discontinued
0.6802 Remote Similarity NPD5049 Phase 3
0.68 Remote Similarity NPD6386 Approved
0.68 Remote Similarity NPD6385 Approved
0.6784 Remote Similarity NPD4357 Discontinued
0.6776 Remote Similarity NPD1241 Discontinued
0.6772 Remote Similarity NPD1608 Approved
0.6761 Remote Similarity NPD37 Approved
0.6742 Remote Similarity NPD4967 Phase 2
0.6742 Remote Similarity NPD4965 Approved
0.6742 Remote Similarity NPD4966 Approved
0.6727 Remote Similarity NPD4340 Discontinued
0.6725 Remote Similarity NPD7440 Discontinued
0.672 Remote Similarity NPD8434 Phase 2
0.671 Remote Similarity NPD5536 Phase 2
0.6709 Remote Similarity NPD1610 Phase 2
0.6708 Remote Similarity NPD2798 Approved
0.6707 Remote Similarity NPD4062 Phase 3
0.6707 Remote Similarity NPD4308 Phase 3
0.6686 Remote Similarity NPD824 Approved
0.6686 Remote Similarity NPD7390 Discontinued
0.6685 Remote Similarity NPD7228 Approved
0.6685 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6684 Remote Similarity NPD6781 Approved
0.6684 Remote Similarity NPD6778 Approved
0.6684 Remote Similarity NPD6780 Approved
0.6684 Remote Similarity NPD6782 Approved
0.6684 Remote Similarity NPD6776 Approved
0.6684 Remote Similarity NPD6779 Approved
0.6684 Remote Similarity NPD6777 Approved
0.6667 Remote Similarity NPD3018 Phase 2
0.6667 Remote Similarity NPD1481 Phase 2
0.6649 Remote Similarity NPD8313 Approved
0.6649 Remote Similarity NPD8312 Approved
0.6647 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6646 Remote Similarity NPD3268 Approved
0.6646 Remote Similarity NPD1470 Approved
0.6645 Remote Similarity NPD405 Clinical (unspecified phase)
0.6627 Remote Similarity NPD1471 Phase 3
0.6626 Remote Similarity NPD4908 Phase 1
0.6618 Remote Similarity NPD2899 Discontinued
0.6613 Remote Similarity NPD1729 Discontinued
0.6609 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6607 Remote Similarity NPD7033 Discontinued
0.6606 Remote Similarity NPD6233 Phase 2
0.6604 Remote Similarity NPD1535 Discovery
0.6598 Remote Similarity NPD4360 Phase 2
0.6598 Remote Similarity NPD4363 Phase 3
0.6597 Remote Similarity NPD6842 Approved
0.6597 Remote Similarity NPD6841 Approved
0.6597 Remote Similarity NPD6843 Phase 3
0.6596 Remote Similarity NPD7549 Discontinued
0.6595 Remote Similarity NPD2163 Approved
0.6592 Remote Similarity NPD4288 Approved
0.6592 Remote Similarity NPD2296 Approved
0.6591 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6588 Remote Similarity NPD2424 Discontinued
0.6584 Remote Similarity NPD3225 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593561
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  
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