Natural Product: NPC87696

Natural Product ID:  NPC87696
Common Name:   6-(Oxymethyl)-2-Hydroxyphenyl-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside
IUPAC Name:   (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C19H28O13
Standard InCHIKey:  ZPQOXWLHAKLROW-XXQLXNJGSA-N
Standard InCHI:  InChI=1S/C19H28O13/c20-4-7-2-1-3-8(22)17(7)32-19-16(28)14(26)12(24)10(31-19)6-29-18-15(27)13(25)11(23)9(5-21)30-18/h1-3,9-16,18-28H,4-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)cccc3CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)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
NPO27632 Idesia polycarpa Species Salicaceae Eukaryota PMID[23628332]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT520 Cell Line 3T3-L1 Mus musculus IC50 = 111200 nM 22352809

  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 NPC87696 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
0.9764 High Similarity NPC166168
0.9333 High Similarity NPC475084
0.9308 High Similarity NPC9912
0.9265 High Similarity NPC252169
0.9248 High Similarity NPC104167
0.9242 High Similarity NPC35731
0.9225 High Similarity NPC40377
0.9203 High Similarity NPC125755
0.9197 High Similarity NPC138227
0.9197 High Similarity NPC469313
0.9197 High Similarity NPC76176
0.9197 High Similarity NPC168579
0.9185 High Similarity NPC106944
0.9179 High Similarity NPC138738
0.9179 High Similarity NPC470413
0.9179 High Similarity NPC59324
0.9179 High Similarity NPC65530
0.916 High Similarity NPC65942
0.916 High Similarity NPC248307
0.9154 High Similarity NPC307110
0.9154 High Similarity NPC248355
0.9154 High Similarity NPC166040
0.913 High Similarity NPC277867
0.913 High Similarity NPC475096
0.913 High Similarity NPC161700
0.9124 High Similarity NPC37793
0.9118 High Similarity NPC469661
0.9111 High Similarity NPC212770
0.9111 High Similarity NPC98777
0.9104 High Similarity NPC242028
0.9104 High Similarity NPC203230
0.9104 High Similarity NPC164857
0.9084 High Similarity NPC472024
0.9084 High Similarity NPC80600
0.9077 High Similarity NPC302378
0.9065 High Similarity NPC190714
0.9065 High Similarity NPC99515
0.9065 High Similarity NPC199928
0.9058 High Similarity NPC232228
0.9058 High Similarity NPC292443
0.9051 High Similarity NPC189115
0.9051 High Similarity NPC469559
0.9044 High Similarity NPC202700
0.9037 High Similarity NPC304152
0.903 High Similarity NPC470236
0.9023 High Similarity NPC6836
0.9023 High Similarity NPC132895
0.9023 High Similarity NPC49074
0.9023 High Similarity NPC25821
0.9008 High Similarity NPC97326
0.9008 High Similarity NPC26653
0.9008 High Similarity NPC270849
0.9 High Similarity NPC15538
0.9 High Similarity NPC473480
0.9 High Similarity NPC227902
0.8976 High Similarity NPC226712
0.8963 High Similarity NPC199459
0.8963 High Similarity NPC52277
0.8963 High Similarity NPC177035
0.8955 High Similarity NPC107478
0.8955 High Similarity NPC13745
0.8955 High Similarity NPC187194
0.8955 High Similarity NPC251981
0.8955 High Similarity NPC476411
0.8955 High Similarity NPC470881
0.8955 High Similarity NPC48863
0.8947 High Similarity NPC470270
0.8947 High Similarity NPC299144
0.8947 High Similarity NPC252833
0.8947 High Similarity NPC162093
0.8936 High Similarity NPC175976
0.8936 High Similarity NPC280945
0.8921 High Similarity NPC473045
0.8921 High Similarity NPC25292
0.8881 High Similarity NPC69513
0.8881 High Similarity NPC215833
0.8865 High Similarity NPC213074
0.8865 High Similarity NPC15956
0.8865 High Similarity NPC41844
0.8865 High Similarity NPC193473
0.8865 High Similarity NPC275284
0.8865 High Similarity NPC224674
0.8865 High Similarity NPC31325
0.8865 High Similarity NPC114505
0.8864 High Similarity NPC218003
0.8849 High Similarity NPC473044
0.8849 High Similarity NPC46092
0.8849 High Similarity NPC478239
0.8849 High Similarity NPC470950
0.8849 High Similarity NPC185307
0.8846 High Similarity NPC470510
0.8841 High Similarity NPC186406
0.8832 High Similarity NPC100389
0.8824 High Similarity NPC186418
0.8815 High Similarity NPC130496
0.8815 High Similarity NPC188555
0.8811 High Similarity NPC471214
0.8806 High Similarity NPC85799
0.8806 High Similarity NPC165686
0.8806 High Similarity NPC26080
0.8806 High Similarity NPC303422
0.8788 High Similarity NPC72529
0.8786 High Similarity NPC283995
0.8786 High Similarity NPC470235
0.8786 High Similarity NPC129417
0.8777 High Similarity NPC476356
0.8777 High Similarity NPC157816
0.8759 High Similarity NPC195196
0.8759 High Similarity NPC134260
0.875 High Similarity NPC213197
0.875 High Similarity NPC473621
0.875 High Similarity NPC238243
0.8741 High Similarity NPC206264
0.8741 High Similarity NPC212670
0.8741 High Similarity NPC115022
0.8741 High Similarity NPC313334
0.8741 High Similarity NPC294166
0.8732 High Similarity NPC52740
0.8732 High Similarity NPC39657
0.8731 High Similarity NPC121376
0.8723 High Similarity NPC43508
0.8723 High Similarity NPC476301
0.8723 High Similarity NPC476869
0.8723 High Similarity NPC38041
0.8723 High Similarity NPC476866
0.8723 High Similarity NPC476868
0.8723 High Similarity NPC469586
0.8723 High Similarity NPC279298
0.8723 High Similarity NPC22150
0.8723 High Similarity NPC476864
0.8723 High Similarity NPC18979
0.8722 High Similarity NPC86030
0.8722 High Similarity NPC5851
0.8714 High Similarity NPC278961
0.8714 High Similarity NPC113680
0.8714 High Similarity NPC81638
0.8705 High Similarity NPC210192
0.8705 High Similarity NPC472711
0.8702 High Similarity NPC12308
0.8696 High Similarity NPC292487
0.869 High Similarity NPC21902
0.8686 High Similarity NPC197723
0.8686 High Similarity NPC157554
0.8686 High Similarity NPC269091
0.8686 High Similarity NPC138350
0.8686 High Similarity NPC3293
0.8686 High Similarity NPC40664
0.8686 High Similarity NPC302701
0.8686 High Similarity NPC306441
0.8686 High Similarity NPC37468
0.8686 High Similarity NPC16435
0.8686 High Similarity NPC165482
0.8681 High Similarity NPC472709
0.8681 High Similarity NPC472710
0.8681 High Similarity NPC98624
0.8676 High Similarity NPC170694
0.8676 High Similarity NPC478085
0.8671 High Similarity NPC116229
0.8667 High Similarity NPC254275
0.8662 High Similarity NPC476865
0.8662 High Similarity NPC112861
0.8661 High Similarity NPC228907
0.8657 High Similarity NPC262606
0.8652 High Similarity NPC476867
0.8652 High Similarity NPC471667
0.8652 High Similarity NPC79429
0.8652 High Similarity NPC217635
0.8643 High Similarity NPC5262
0.8643 High Similarity NPC48309
0.8643 High Similarity NPC253878
0.8643 High Similarity NPC140502
0.8643 High Similarity NPC477799
0.8643 High Similarity NPC477800
0.8643 High Similarity NPC145319
0.8643 High Similarity NPC472714
0.8643 High Similarity NPC60249
0.8643 High Similarity NPC477794
0.863 High Similarity NPC78809
0.863 High Similarity NPC150442
0.8623 High Similarity NPC87777
0.8623 High Similarity NPC477797
0.8623 High Similarity NPC211549
0.8623 High Similarity NPC477798
0.8623 High Similarity NPC262328
0.8613 High Similarity NPC470356
0.8613 High Similarity NPC94750
0.8613 High Similarity NPC260898
0.8613 High Similarity NPC61946
0.8613 High Similarity NPC79957
0.8613 High Similarity NPC55040
0.8613 High Similarity NPC112246
0.8613 High Similarity NPC474206
0.8613 High Similarity NPC234333
0.8613 High Similarity NPC47398
0.8613 High Similarity NPC121812
0.8613 High Similarity NPC112939
0.8613 High Similarity NPC164787
0.8611 High Similarity NPC286235
0.8611 High Similarity NPC44452
0.8611 High Similarity NPC106138

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC87696 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
0.8976 High Similarity NPD1091 Approved
0.8741 High Similarity NPD1653 Approved
0.8529 High Similarity NPD1613 Approved
0.8529 High Similarity NPD1612 Clinical (unspecified phase)
0.8235 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8175 Intermediate Similarity NPD3027 Phase 3
0.8169 Intermediate Similarity NPD7266 Discontinued
0.8162 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.8056 Intermediate Similarity NPD6674 Discontinued
0.8038 Intermediate Similarity NPD7054 Approved
0.7987 Intermediate Similarity NPD7472 Approved
0.7987 Intermediate Similarity NPD7074 Phase 3
0.7862 Intermediate Similarity NPD3818 Discontinued
0.7826 Intermediate Similarity NPD6797 Phase 2
0.7778 Intermediate Similarity NPD7251 Discontinued
0.7761 Intermediate Similarity NPD1357 Approved
0.773 Intermediate Similarity NPD7808 Phase 3
0.773 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7721 Intermediate Similarity NPD3705 Approved
0.7656 Intermediate Similarity NPD290 Approved
0.7643 Intermediate Similarity NPD2861 Phase 2
0.764 Intermediate Similarity NPD7228 Approved
0.758 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD228 Approved
0.7548 Intermediate Similarity NPD1934 Approved
0.7532 Intermediate Similarity NPD6234 Discontinued
0.7516 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD6166 Phase 2
0.7516 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8455 Phase 2
0.7483 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD4749 Approved
0.7465 Intermediate Similarity NPD4908 Phase 1
0.7464 Intermediate Similarity NPD1610 Phase 2
0.7463 Intermediate Similarity NPD6671 Approved
0.7438 Intermediate Similarity NPD7199 Phase 2
0.7436 Intermediate Similarity NPD37 Approved
0.7426 Intermediate Similarity NPD1548 Phase 1
0.7405 Intermediate Similarity NPD4966 Approved
0.7405 Intermediate Similarity NPD4965 Approved
0.7405 Intermediate Similarity NPD4967 Phase 2
0.7394 Intermediate Similarity NPD3018 Phase 2
0.7389 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD5058 Phase 3
0.7292 Intermediate Similarity NPD4625 Phase 3
0.7278 Intermediate Similarity NPD2801 Approved
0.7273 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD291 Approved
0.7255 Intermediate Similarity NPD1774 Approved
0.7246 Intermediate Similarity NPD6559 Discontinued
0.7246 Intermediate Similarity NPD7685 Pre-registration
0.7239 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD7843 Approved
0.7234 Intermediate Similarity NPD2983 Phase 2
0.7234 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD2982 Phase 2
0.7219 Intermediate Similarity NPD1652 Phase 2
0.7219 Intermediate Similarity NPD5177 Phase 3
0.7206 Intermediate Similarity NPD7157 Approved
0.7197 Intermediate Similarity NPD2684 Approved
0.7186 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD8651 Approved
0.7178 Intermediate Similarity NPD3787 Discontinued
0.7176 Intermediate Similarity NPD968 Approved
0.717 Intermediate Similarity NPD2978 Approved
0.717 Intermediate Similarity NPD2977 Approved
0.7163 Intermediate Similarity NPD2981 Phase 2
0.716 Intermediate Similarity NPD8313 Approved
0.716 Intermediate Similarity NPD8312 Approved
0.7143 Intermediate Similarity NPD556 Approved
0.7143 Intermediate Similarity NPD7240 Approved
0.7143 Intermediate Similarity NPD3620 Phase 2
0.7143 Intermediate Similarity NPD1558 Phase 1
0.7143 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3496 Discontinued
0.7143 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4060 Phase 1
0.7143 Intermediate Similarity NPD1511 Approved
0.7125 Intermediate Similarity NPD3817 Phase 2
0.7124 Intermediate Similarity NPD6190 Approved
0.7124 Intermediate Similarity NPD2677 Approved
0.7114 Intermediate Similarity NPD4538 Approved
0.7114 Intermediate Similarity NPD4536 Approved
0.7114 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD447 Suspended
0.7095 Intermediate Similarity NPD1933 Approved
0.7086 Intermediate Similarity NPD5762 Approved
0.7086 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD1375 Discontinued
0.7086 Intermediate Similarity NPD5763 Approved
0.7081 Intermediate Similarity NPD3882 Suspended
0.7071 Intermediate Similarity NPD1778 Approved
0.7067 Intermediate Similarity NPD5960 Phase 3
0.7067 Intermediate Similarity NPD5588 Approved
0.7063 Intermediate Similarity NPD1465 Phase 2
0.7059 Intermediate Similarity NPD5283 Phase 1
0.7051 Intermediate Similarity NPD1512 Approved
0.7047 Intermediate Similarity NPD6653 Approved
0.7042 Intermediate Similarity NPD2231 Phase 2
0.7042 Intermediate Similarity NPD2235 Phase 2
0.7037 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD5402 Approved
0.7006 Intermediate Similarity NPD2122 Discontinued
0.7006 Intermediate Similarity NPD3751 Discontinued
0.7 Intermediate Similarity NPD7097 Phase 1
0.6994 Remote Similarity NPD6841 Approved
0.6994 Remote Similarity NPD6842 Approved
0.6994 Remote Similarity NPD6843 Phase 3
0.6981 Remote Similarity NPD4380 Phase 2
0.698 Remote Similarity NPD5123 Clinical (unspecified phase)
0.698 Remote Similarity NPD5124 Phase 1
0.6972 Remote Similarity NPD422 Phase 1
0.6966 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6964 Remote Similarity NPD5844 Phase 1
0.6962 Remote Similarity NPD3686 Approved
0.6962 Remote Similarity NPD3687 Approved
0.6954 Remote Similarity NPD7033 Discontinued
0.695 Remote Similarity NPD5125 Phase 3
0.695 Remote Similarity NPD5126 Approved
0.6944 Remote Similarity NPD3225 Approved
0.6928 Remote Similarity NPD2424 Discontinued
0.6899 Remote Similarity NPD5403 Approved
0.6892 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6892 Remote Similarity NPD6798 Discontinued
0.6883 Remote Similarity NPD4236 Phase 3
0.6883 Remote Similarity NPD3060 Approved
0.6883 Remote Similarity NPD4237 Approved
0.6879 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6879 Remote Similarity NPD4123 Phase 3
0.6875 Remote Similarity NPD4675 Approved
0.6875 Remote Similarity NPD4678 Approved
0.6863 Remote Similarity NPD3540 Phase 1
0.6852 Remote Similarity NPD5772 Approved
0.6852 Remote Similarity NPD5773 Approved
0.6846 Remote Similarity NPD6233 Phase 2
0.6846 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6839 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6833 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6831 Remote Similarity NPD5846 Approved
0.6831 Remote Similarity NPD6516 Phase 2
0.6829 Remote Similarity NPD7075 Discontinued
0.6828 Remote Similarity NPD6696 Suspended
0.6813 Remote Similarity NPD3111 Phase 1
0.681 Remote Similarity NPD2560 Approved
0.681 Remote Similarity NPD2563 Approved
0.6797 Remote Similarity NPD6099 Approved
0.6797 Remote Similarity NPD9296 Approved
0.6797 Remote Similarity NPD3539 Phase 1
0.6797 Remote Similarity NPD6100 Approved
0.6797 Remote Similarity NPD6032 Approved
0.6792 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6786 Remote Similarity NPD27 Approved
0.6786 Remote Similarity NPD2489 Approved
0.6779 Remote Similarity NPD1048 Approved
0.6776 Remote Similarity NPD7680 Approved
0.6774 Remote Similarity NPD4162 Approved
0.6774 Remote Similarity NPD5062 Approved
0.6774 Remote Similarity NPD5061 Approved
0.6772 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5401 Approved
0.6766 Remote Similarity NPD6071 Discontinued
0.6765 Remote Similarity NPD3022 Approved
0.6765 Remote Similarity NPD3021 Approved
0.6759 Remote Similarity NPD3685 Discontinued
0.6755 Remote Similarity NPD6355 Discontinued
0.6755 Remote Similarity NPD230 Phase 1
0.6755 Remote Similarity NPD5735 Approved
0.6755 Remote Similarity NPD4340 Discontinued
0.6753 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6753 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6753 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6753 Remote Similarity NPD6002 Phase 3
0.6753 Remote Similarity NPD6005 Phase 3
0.6753 Remote Similarity NPD6004 Phase 3
0.6753 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6752 Remote Similarity NPD3122 Phase 3
0.6747 Remote Similarity NPD5494 Approved
0.6743 Remote Similarity NPD4663 Approved
0.6738 Remote Similarity NPD5536 Phase 2
0.6735 Remote Similarity NPD558 Phase 2
0.6735 Remote Similarity NPD6584 Phase 3
0.6733 Remote Similarity NPD2674 Phase 3
0.6732 Remote Similarity NPD4108 Discontinued
0.6731 Remote Similarity NPD4628 Phase 3
0.6731 Remote Similarity NPD4110 Phase 3
0.6731 Remote Similarity NPD3892 Phase 2
0.6731 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6731 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6726 Remote Similarity NPD2969 Approved
0.6726 Remote Similarity NPD2970 Approved
0.6712 Remote Similarity NPD2922 Phase 1
0.6711 Remote Similarity NPD3179 Approved

Structure

External Identifiers

PubChem CID   71624490
ChEMBL   CHEMBL2385172
ZINC  

Physicochemical Properties

Molecular Weight:  464.15
ALogP:  -4.8631
MLogP:  2.12
XLogP:  -2.795
# Rotatable Bonds:  16
Polar Surface Area:  218.99
# H-Bond Aceptor:  11
# H-Bond Donor:  9
# Rings:  3
# Heavy Atoms:  32

Download Data

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