Natural Product: NPC170185

Natural Product ID:  NPC170185
Common Name:   n.a.
IUPAC Name:  
Synonyms:   (+)-Juglanin B 11-Sulfate
Molecular Formula:   C20H24O7S
Standard InCHIKey:  XCQSMYOIZDSAMC-HNNXBMFYSA-N
Standard InCHI:  InChI=1S/C20H24O7S/c1-26-19-12-14-4-2-3-5-15(27-28(23,24)25)8-6-13-7-9-18(21)16(10-13)17(11-14)20(19)22/h7,9-12,15,21-22H,2-6,8H2,1H3,(H,23,24,25)/t15-/m0/s1
Canonical SMILES:  COc1cc2CCCC[C@@H](CCc3cc(c(c1O)c2)c(O)cc3)OS(=O)(=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
NPO31026 Myrica rubra Species Myricaceae Eukaryota barks PMID[23066712]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 9615 umolequiv/g 10924160
NPT2 Others Unspecified IC50 > 1000 ug/ml 18838598

  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 NPC170185 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
0.9606 High Similarity NPC143483
0.9545 High Similarity NPC266650
0.9524 High Similarity NPC21563
0.9449 High Similarity NPC472968
0.9242 High Similarity NPC256262
0.9167 High Similarity NPC193026
0.9167 High Similarity NPC49603
0.9167 High Similarity NPC187616
0.907 High Similarity NPC118533
0.907 High Similarity NPC165045
0.9062 High Similarity NPC148627
0.9055 High Similarity NPC471693
0.903 High Similarity NPC29799
0.903 High Similarity NPC177160
0.903 High Similarity NPC10737
0.903 High Similarity NPC263367
0.903 High Similarity NPC477939
0.903 High Similarity NPC54743
0.903 High Similarity NPC156502
0.903 High Similarity NPC209985
0.9 High Similarity NPC45774
0.9 High Similarity NPC282703
0.9 High Similarity NPC11258
0.9 High Similarity NPC21867
0.9 High Similarity NPC129570
0.9 High Similarity NPC184733
0.9 High Similarity NPC128208
0.8955 High Similarity NPC152209
0.8923 High Similarity NPC5428
0.8923 High Similarity NPC106511
0.8872 High Similarity NPC228843
0.8864 High Similarity NPC64201
0.8864 High Similarity NPC153739
0.8864 High Similarity NPC145305
0.8864 High Similarity NPC42300
0.8864 High Similarity NPC92164
0.8864 High Similarity NPC241522
0.8864 High Similarity NPC257582
0.8864 High Similarity NPC187998
0.8864 High Similarity NPC77040
0.8864 High Similarity NPC242807
0.8864 High Similarity NPC174495
0.8855 High Similarity NPC474178
0.8855 High Similarity NPC28765
0.8855 High Similarity NPC154866
0.8855 High Similarity NPC252307
0.8855 High Similarity NPC245826
0.8846 High Similarity NPC58607
0.8846 High Similarity NPC191037
0.8846 High Similarity NPC178284
0.8841 High Similarity NPC41782
0.8828 High Similarity NPC85488
0.8819 High Similarity NPC207613
0.8806 High Similarity NPC26394
0.8797 High Similarity NPC158079
0.8797 High Similarity NPC474017
0.8797 High Similarity NPC115207
0.8797 High Similarity NPC40432
0.8797 High Similarity NPC277804
0.8797 High Similarity NPC7171
0.8797 High Similarity NPC27843
0.8797 High Similarity NPC228346
0.8797 High Similarity NPC161557
0.8788 High Similarity NPC212015
0.8788 High Similarity NPC476968
0.8788 High Similarity NPC170844
0.8788 High Similarity NPC475875
0.8779 High Similarity NPC292056
0.8779 High Similarity NPC118787
0.8779 High Similarity NPC293054
0.8779 High Similarity NPC324112
0.8779 High Similarity NPC74817
0.8779 High Similarity NPC169474
0.8779 High Similarity NPC252131
0.8779 High Similarity NPC282000
0.8779 High Similarity NPC147821
0.8779 High Similarity NPC159968
0.8779 High Similarity NPC319625
0.8779 High Similarity NPC111247
0.8779 High Similarity NPC124452
0.8779 High Similarity NPC82679
0.8779 High Similarity NPC41706
0.8779 High Similarity NPC246620
0.8779 High Similarity NPC163332
0.8779 High Similarity NPC183181
0.8779 High Similarity NPC236791
0.8779 High Similarity NPC266555
0.8769 High Similarity NPC194519
0.8768 High Similarity NPC263261
0.8768 High Similarity NPC87725
0.8768 High Similarity NPC471414
0.876 High Similarity NPC280704
0.8759 High Similarity NPC70682
0.8759 High Similarity NPC260741
0.875 High Similarity NPC324571
0.875 High Similarity NPC54872
0.875 High Similarity NPC202846
0.875 High Similarity NPC470212
0.875 High Similarity NPC312675
0.875 High Similarity NPC473853
0.875 High Similarity NPC113865
0.875 High Similarity NPC133025
0.875 High Similarity NPC143139
0.875 High Similarity NPC262156
0.875 High Similarity NPC184651
0.875 High Similarity NPC343720
0.8741 High Similarity NPC471942
0.8741 High Similarity NPC478085
0.8741 High Similarity NPC311256
0.874 High Similarity NPC56214
0.874 High Similarity NPC95614
0.874 High Similarity NPC165133
0.874 High Similarity NPC242885
0.874 High Similarity NPC227217
0.874 High Similarity NPC117780
0.874 High Similarity NPC232316
0.8731 High Similarity NPC6451
0.8731 High Similarity NPC4940
0.8731 High Similarity NPC181049
0.8731 High Similarity NPC303144
0.8731 High Similarity NPC471505
0.8731 High Similarity NPC230219
0.8731 High Similarity NPC207400
0.873 High Similarity NPC470626
0.8722 High Similarity NPC234488
0.8722 High Similarity NPC299221
0.8722 High Similarity NPC51840
0.8722 High Similarity NPC311680
0.8722 High Similarity NPC126836
0.8712 High Similarity NPC186843
0.8712 High Similarity NPC470084
0.8712 High Similarity NPC470213
0.8712 High Similarity NPC98631
0.8712 High Similarity NPC206615
0.8705 High Similarity NPC131971
0.8705 High Similarity NPC253878
0.8702 High Similarity NPC103823
0.8702 High Similarity NPC28730
0.8702 High Similarity NPC18924
0.8702 High Similarity NPC44748
0.8702 High Similarity NPC223953
0.8702 High Similarity NPC78974
0.8702 High Similarity NPC214406
0.8702 High Similarity NPC223136
0.8696 High Similarity NPC165026
0.8696 High Similarity NPC12668
0.8696 High Similarity NPC34431
0.8696 High Similarity NPC308768
0.8696 High Similarity NPC295719
0.8696 High Similarity NPC73505
0.8692 High Similarity NPC94276
0.8692 High Similarity NPC109822
0.8686 High Similarity NPC156948
0.8686 High Similarity NPC3072
0.8686 High Similarity NPC301765
0.8686 High Similarity NPC86605
0.8686 High Similarity NPC56329
0.8686 High Similarity NPC242715
0.8686 High Similarity NPC46277
0.8676 High Similarity NPC69029
0.8676 High Similarity NPC470356
0.8676 High Similarity NPC94750
0.8676 High Similarity NPC108198
0.8676 High Similarity NPC294884
0.8676 High Similarity NPC241241
0.8676 High Similarity NPC474206
0.8676 High Similarity NPC112939
0.8676 High Similarity NPC112246
0.8676 High Similarity NPC158142
0.8676 High Similarity NPC121812
0.8676 High Similarity NPC473413
0.8676 High Similarity NPC200557
0.8676 High Similarity NPC10314
0.8667 High Similarity NPC158331
0.8667 High Similarity NPC475840
0.8667 High Similarity NPC32778
0.8661 High Similarity NPC320987
0.8661 High Similarity NPC310338
0.8661 High Similarity NPC281298
0.8661 High Similarity NPC181969
0.8657 High Similarity NPC15543
0.8657 High Similarity NPC12275
0.8657 High Similarity NPC474356
0.8657 High Similarity NPC232275
0.8657 High Similarity NPC45715
0.8651 High Similarity NPC293619
0.8647 High Similarity NPC10225
0.8647 High Similarity NPC86030
0.8647 High Similarity NPC5851
0.8647 High Similarity NPC58164
0.8636 High Similarity NPC242032
0.8636 High Similarity NPC98745
0.8636 High Similarity NPC127587
0.8633 High Similarity NPC35216
0.8633 High Similarity NPC19158
0.8626 High Similarity NPC299584
0.8626 High Similarity NPC208950
0.8626 High Similarity NPC105925
0.8626 High Similarity NPC82483
0.8626 High Similarity NPC234400

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC170185 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
0.8788 High Similarity NPD3027 Phase 3
0.8321 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8321 Intermediate Similarity NPD1613 Approved
0.8189 Intermediate Similarity NPD5283 Phase 1
0.8175 Intermediate Similarity NPD228 Approved
0.8162 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8088 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7956 Intermediate Similarity NPD2861 Phase 2
0.7929 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7929 Intermediate Similarity NPD3620 Phase 2
0.7929 Intermediate Similarity NPD4060 Phase 1
0.7926 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7926 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD3021 Approved
0.7874 Intermediate Similarity NPD3022 Approved
0.7862 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7786 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD3018 Phase 2
0.7662 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD3705 Approved
0.7643 Intermediate Similarity NPD4908 Phase 1
0.7619 Intermediate Similarity NPD6674 Discontinued
0.7609 Intermediate Similarity NPD8651 Approved
0.7603 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD1934 Approved
0.7589 Intermediate Similarity NPD4625 Phase 3
0.7552 Intermediate Similarity NPD1558 Phase 1
0.7536 Intermediate Similarity NPD2982 Phase 2
0.7536 Intermediate Similarity NPD2983 Phase 2
0.7518 Intermediate Similarity NPD1610 Phase 2
0.75 Intermediate Similarity NPD3060 Approved
0.75 Intermediate Similarity NPD3657 Discovery
0.7468 Intermediate Similarity NPD6234 Discontinued
0.7464 Intermediate Similarity NPD2981 Phase 2
0.7426 Intermediate Similarity NPD1357 Approved
0.7407 Intermediate Similarity NPD5536 Phase 2
0.7397 Intermediate Similarity NPD4536 Approved
0.7397 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7397 Intermediate Similarity NPD4538 Approved
0.7388 Intermediate Similarity NPD7157 Approved
0.7388 Intermediate Similarity NPD6671 Approved
0.7385 Intermediate Similarity NPD2684 Approved
0.7372 Intermediate Similarity NPD37 Approved
0.7372 Intermediate Similarity NPD4626 Approved
0.7365 Intermediate Similarity NPD3540 Phase 1
0.7365 Intermediate Similarity NPD7266 Discontinued
0.7353 Intermediate Similarity NPD1548 Phase 1
0.7333 Intermediate Similarity NPD6331 Phase 2
0.7329 Intermediate Similarity NPD6232 Discontinued
0.7325 Intermediate Similarity NPD2801 Approved
0.732 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD3539 Phase 1
0.7293 Intermediate Similarity NPD7843 Approved
0.7285 Intermediate Similarity NPD2677 Approved
0.7267 Intermediate Similarity NPD4237 Approved
0.7267 Intermediate Similarity NPD4236 Phase 3
0.7267 Intermediate Similarity NPD5177 Phase 3
0.7266 Intermediate Similarity NPD1091 Approved
0.726 Intermediate Similarity NPD6355 Discontinued
0.7259 Intermediate Similarity NPD6387 Discontinued
0.7255 Intermediate Similarity NPD4160 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD5763 Approved
0.7248 Intermediate Similarity NPD5762 Approved
0.7241 Intermediate Similarity NPD2674 Phase 3
0.7239 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD6166 Phase 2
0.7234 Intermediate Similarity NPD6696 Suspended
0.7233 Intermediate Similarity NPD4967 Phase 2
0.7233 Intermediate Similarity NPD4966 Approved
0.7233 Intermediate Similarity NPD3882 Suspended
0.7233 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD4965 Approved
0.723 Intermediate Similarity NPD5588 Approved
0.723 Intermediate Similarity NPD5960 Phase 3
0.7226 Intermediate Similarity NPD1653 Approved
0.7215 Intermediate Similarity NPD2978 Approved
0.7215 Intermediate Similarity NPD2977 Approved
0.7212 Intermediate Similarity NPD5844 Phase 1
0.7195 Intermediate Similarity NPD7473 Discontinued
0.7192 Intermediate Similarity NPD2238 Phase 2
0.719 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD2935 Discontinued
0.7176 Intermediate Similarity NPD290 Approved
0.7174 Intermediate Similarity NPD1651 Approved
0.7174 Intermediate Similarity NPD5691 Approved
0.7172 Intermediate Similarity NPD5110 Phase 2
0.7172 Intermediate Similarity NPD6798 Discontinued
0.7172 Intermediate Similarity NPD5109 Approved
0.7172 Intermediate Similarity NPD5111 Phase 2
0.7172 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD3020 Approved
0.7164 Intermediate Similarity NPD7635 Approved
0.7163 Intermediate Similarity NPD4749 Approved
0.7163 Intermediate Similarity NPD1669 Approved
0.7152 Intermediate Similarity NPD7228 Approved
0.7143 Intermediate Similarity NPD5735 Approved
0.7143 Intermediate Similarity NPD4123 Phase 3
0.7134 Intermediate Similarity NPD4380 Phase 2
0.7133 Intermediate Similarity NPD1375 Discontinued
0.7133 Intermediate Similarity NPD6584 Phase 3
0.7124 Intermediate Similarity NPD5058 Phase 3
0.7123 Intermediate Similarity NPD4062 Phase 3
0.7114 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD2922 Phase 1
0.7113 Intermediate Similarity NPD1283 Approved
0.7105 Intermediate Similarity NPD4628 Phase 3
0.7105 Intermediate Similarity NPD4110 Phase 3
0.7105 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD7095 Approved
0.7099 Intermediate Similarity NPD968 Approved
0.7093 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD2232 Approved
0.7092 Intermediate Similarity NPD2233 Approved
0.7092 Intermediate Similarity NPD2230 Approved
0.7083 Intermediate Similarity NPD9494 Approved
0.7081 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD1511 Approved
0.7078 Intermediate Similarity NPD7041 Phase 2
0.7078 Intermediate Similarity NPD7040 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD7074 Phase 3
0.7063 Intermediate Similarity NPD2859 Approved
0.7063 Intermediate Similarity NPD3094 Phase 2
0.7063 Intermediate Similarity NPD2860 Approved
0.7059 Intermediate Similarity NPD5241 Discontinued
0.7055 Intermediate Similarity NPD3145 Approved
0.7055 Intermediate Similarity NPD3144 Approved
0.7048 Intermediate Similarity NPD3818 Discontinued
0.7039 Intermediate Similarity NPD4162 Approved
0.7034 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD2489 Approved
0.703 Intermediate Similarity NPD27 Approved
0.7021 Intermediate Similarity NPD3092 Approved
0.7021 Intermediate Similarity NPD1611 Approved
0.7007 Intermediate Similarity NPD709 Approved
0.7006 Intermediate Similarity NPD7054 Approved
0.7 Intermediate Similarity NPD6818 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8455 Phase 2
0.7 Intermediate Similarity NPD5929 Approved
0.7 Intermediate Similarity NPD3095 Discontinued
0.7 Intermediate Similarity NPD6516 Phase 2
0.7 Intermediate Similarity NPD5846 Approved
0.6994 Remote Similarity NPD4666 Phase 3
0.6994 Remote Similarity NPD5494 Approved
0.6993 Remote Similarity NPD4535 Phase 3
0.6993 Remote Similarity NPD3892 Phase 2
0.6987 Remote Similarity NPD1512 Approved
0.6984 Remote Similarity NPD9296 Approved
0.6984 Remote Similarity NPD2934 Approved
0.6984 Remote Similarity NPD2933 Approved
0.6981 Remote Similarity NPD6072 Discontinued
0.698 Remote Similarity NPD4097 Suspended
0.6974 Remote Similarity NPD2424 Discontinued
0.697 Remote Similarity NPD2969 Approved
0.697 Remote Similarity NPD2970 Approved
0.6968 Remote Similarity NPD1774 Approved
0.6964 Remote Similarity NPD7472 Approved
0.6962 Remote Similarity NPD4005 Discontinued
0.6962 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6959 Remote Similarity NPD3061 Approved
0.6959 Remote Similarity NPD3059 Approved
0.6959 Remote Similarity NPD2979 Phase 3
0.6959 Remote Similarity NPD3062 Approved
0.6957 Remote Similarity NPD2560 Approved
0.6957 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6957 Remote Similarity NPD3817 Phase 2
0.6957 Remote Similarity NPD2563 Approved
0.6954 Remote Similarity NPD2161 Phase 2
0.6954 Remote Similarity NPD6032 Approved
0.6954 Remote Similarity NPD2438 Suspended
0.6951 Remote Similarity NPD7199 Phase 2
0.695 Remote Similarity NPD3496 Discontinued
0.6948 Remote Similarity NPD6190 Approved
0.694 Remote Similarity NPD5451 Approved
0.6939 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6933 Remote Similarity NPD5709 Phase 3
0.6933 Remote Similarity NPD6895 Approved
0.6933 Remote Similarity NPD6896 Approved
0.6928 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6582 Phase 2
0.6923 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5327 Phase 3
0.6923 Remote Similarity NPD6583 Phase 3
0.6923 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6919 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4678 Approved
0.6918 Remote Similarity NPD4675 Approved
0.6917 Remote Similarity NPD2342 Discontinued
0.6913 Remote Similarity NPD4340 Discontinued
0.6909 Remote Similarity NPD3051 Approved
0.6903 Remote Similarity NPD7124 Phase 2
0.6903 Remote Similarity NPD6666 Approved
0.6903 Remote Similarity NPD6667 Approved
0.6901 Remote Similarity NPD7312 Approved
0.6901 Remote Similarity NPD7311 Approved

Structure

External Identifiers

PubChem CID   71449456
ChEMBL   CHEMBL2152652
ZINC  

Physicochemical Properties

Molecular Weight:  408.12
ALogP:  -2.5591
MLogP:  2.78
XLogP:  2.37
# Rotatable Bonds:  7
Polar Surface Area:  121.67
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  28

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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